[ CAS No. 1430938-32-1 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 1430938-32-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1430938-32-1 ]

SDS Specification

Alternatived Products of [ 1430938-32-1 ]

Product Details of [ 1430938-32-1 ]

CAS No. :	1430938-32-1	MDL No. :	MFCD24395695
Formula :	C₁₂H₂₁NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JSGHMGKJNZTKGF-RKDXNWHRSA-N
M.W :	243.30	Pubchem ID :	24720881
Synonyms :

Calculated chemistry of [ 1430938-32-1 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.97
TPSA :	75.63 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	1.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.9 mg/ml ; 0.00779 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.283 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	9.29 mg/ml ; 0.0382 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.07

Safety of [ 1430938-32-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1430938-32-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 1430938-32-1 ]

[ 1430938-32-1 ] Synthesis Path-Downstream 1~16

1
[ 1430938-32-1 ]
C₂₀H₂₀N₄O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: triethylamine; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / dichloromethane / 20 °C 2: trifluoroacetic acid / dichloromethane / 0.5 h 3: triethylamine; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / dichloromethane / 20 °C

Reference： [1]Zhou, Hao; Topiol, Sidney W.; Grenon, Michel; Jimenez, Hermogenes N.; Uberti, Michelle A.; Smith, Daniel G.; Brodbeck, Robbin M.; Chandrasena, Gamini; Pedersen, Henrik; Madsen, Jens Christian; Doller, Darío; Li, Guiying [Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 5, p. 1398 - 1406]

2
[ 1430938-32-1 ]
C₁₉H₂₀ClN₃O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: triethylamine; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / dichloromethane / 20 °C 2: trifluoroacetic acid / dichloromethane / 0.5 h 3: triethylamine; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / dichloromethane / 20 °C

3
[ 1430938-32-1 ]
C₁₉H₂₀ClN₃O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: triethylamine; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / dichloromethane / 20 °C 2: trifluoroacetic acid / dichloromethane / 0.5 h / 20 °C 3: triethylamine; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / dichloromethane / 20 °C

4
[ 1430938-32-1 ]
C₁₂H₁₇N₃O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: triethylamine; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / dichloromethane / 20 °C 2: trifluoroacetic acid / dichloromethane / 0.5 h

5
[ 1430938-32-1 ]
C₁₃H₁₇ClN₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: triethylamine; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / dichloromethane / 20 °C 2: trifluoroacetic acid / dichloromethane / 0.5 h / 20 °C

6
[ 1430938-32-1 ]
[ 75-65-0 ]
trans-1,3-cyclohexanedi(tert-butoxycarbonyl)amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: (1R,3R)-3-((tert-butoxycarbonyl)amino)cyclohexanecarboxylic acid With diphenyl phosphoryl azide; triethylamine In toluene for 1h; Reflux; Stage #2: <i>tert</i>-butyl alcohol In toluene for 12h; Reflux;

7
[ 504-29-0 ]
[ 1430938-32-1 ]
C₁₇H₂₅N₃O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; triethylamine In dichloromethane at 20℃;

8
[ 1430938-32-1 ]
[ 108-42-9 ]
C₁₈H₂₅ClN₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; triethylamine In dichloromethane at 20℃;

9
C₂₅H₃₃NO₅S [ No CAS ]
[ 1430938-32-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: magnesium / methanol / 1 h / 20 °C / Sonication 2: ruthenium(III) trichloride hydrate; sodium periodate / water; acetonitrile; ethyl acetate / 1.5 h / 20 °C

Reference： [1]Gebhardt, Sandra; Müller, Christian H.; Westmeier, Johannes; Harms, Klaus; Von Zezschwitz, Paultheo [Advanced Synthesis and Catalysis, 2015, vol. 357, # 2-3, p. 507 - 514]

10
(1R,3R)-3-(4-methoxyphenyl)cyclohexyl-tert-butylcarbamate [ No CAS ]
[ 1430938-32-1 ]

Yield	Reaction Conditions	Operation in experiment
60%	With sodium periodate; ruthenium(III) trichloride hydrate In water; ethyl acetate; acetonitrile at 20℃; for 1.5h;

Reference： [1]Gebhardt, Sandra; Müller, Christian H.; Westmeier, Johannes; Harms, Klaus; Von Zezschwitz, Paultheo [Advanced Synthesis and Catalysis, 2015, vol. 357, # 2-3, p. 507 - 514]

11
[ 24424-99-5 ]
[ 1430938-32-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: dmap / acetonitrile / 3 h / 20 °C 2: magnesium / methanol / 1 h / 20 °C / Sonication 3: ruthenium(III) trichloride hydrate; sodium periodate / water; acetonitrile; ethyl acetate / 1.5 h / 20 °C

Reference： [1]Gebhardt, Sandra; Müller, Christian H.; Westmeier, Johannes; Harms, Klaus; Von Zezschwitz, Paultheo [Advanced Synthesis and Catalysis, 2015, vol. 357, # 2-3, p. 507 - 514]

12
N-[(1R,3R)-3-(4-methoxyphenyl)cyclohexyl]-4-methylbenzenesulfonamide [ No CAS ]
[ 1430938-32-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: dmap / acetonitrile / 3 h / 20 °C 2: magnesium / methanol / 1 h / 20 °C / Sonication 3: ruthenium(III) trichloride hydrate; sodium periodate / water; acetonitrile; ethyl acetate / 1.5 h / 20 °C

Reference： [1]Gebhardt, Sandra; Müller, Christian H.; Westmeier, Johannes; Harms, Klaus; Von Zezschwitz, Paultheo [Advanced Synthesis and Catalysis, 2015, vol. 357, # 2-3, p. 507 - 514]

13
[ 1430938-32-1 ]
[ 76-05-1 ]
(1R,3R)-3-aminocyclohexanecarboxylic acid trifluoroacetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
86%	In dichloromethane at 20℃; for 3h;	192.1 Step 1: A mixture of (1R,3R)-3-((tert-butoxycarbonyl)amino)cyclohexanecarboxylic acid in a 1:1 solution ofTFA: CH2Cl2 (6 mL) was stirred at rt for 3 h. The mixture was concentrated under reduced pressure. The residue wastriturated in ethyl ether (50 mL) and the resulting solid was collected by filtration to afford (1R,3R)-3-aminocyclohexanecarboxylicacid trifluoroacetate (253 mg, 86%) as a white solid that did not require further purification.

Reference： [1]Current Patent Assignee: DAIICHI SANKYO COMPANY, LIMITED - EP2766359, 2016, B1 Location in patent: Paragraph 1011

14
[ 1159680-21-3 ]
[ 1430938-32-1 ]
[ 199110-64-0 ]
N-(9-fluorenylmethyloxycarbonyl)-5-hydroxy-L-tryptophan [ No CAS ]
(1R,3R)-N-((S)-1-(((S)-3-([1,1'-biphenyl]-4-yl)-1-(((S)-1-amino-6-guanidino-1-oxohexan-2-yl)amino)-1-oxopropan-2-yl)amino)-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl)-3-aminocyclohexane-1-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: (S)-2-(((9H-fluoren-9-yl)methoxy)carbonylamino)-6-(3-(2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-ylsulfonyl)guanidino)hexanoic acid With N-ethyl-N,N-diisopropylamine; ethyl cyanoglyoxylate-2-oxime; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; for 1h; Stage #2: With 4-methylpiperidin In N,N-dimethyl-formamide at 20℃; Stage #3: (1R,3R)-3-((tert-butoxycarbonyl)amino)cyclohexanecarboxylic acid; (S)-3-biphenyl-4-yl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propionic acid; N-(9-fluorenylmethyloxycarbonyl)-5-hydroxy-L-tryptophan Further stages;

Reference： [1]Baggio, Carlo; Kulinich, Anna; Dennys, Cassandra N.; Rodrigo, Rochelle; Meyer, Kathrin; Ethell, Iryna; Pellecchia, Maurizio [Journal of Medicinal Chemistry, 2021, vol. 64, # 15, p. 11229 - 11246]

15
[ 1430938-32-1 ]
4-decyl-N'-hydroxybenzimidamide [ No CAS ]
tert-butyl ((1R,3R)-3-(3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl)cyclohexyl)carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73%	With N,N,N′,N′-tetramethyl-O-(6-chloro-1H-benzotriazol-1-yl)uronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 100℃; for 6h; Schlenk technique; Inert atmosphere;

Reference： [1]Fritzemeier, Russell; Foster, Daniel; Peralta, Ashley; Payette, Michael; Kharel, Yugesh; Huang, Tao; Lynch, Kevin R.; Santos, Webster L. [Journal of Medicinal Chemistry, 2022, vol. 65, # 11, p. 7656 - 7681]

16
[ 1430938-32-1 ]
4-decyl-N'-hydroxybenzimidamide [ No CAS ]
(1R,3R)-3-(3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl)cyclohexan-1-amine hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine; N,N,N′,N′-tetramethyl-O-(6-chloro-1H-benzotriazol-1-yl)uronium hexafluorophosphate / N,N-dimethyl-formamide / 6 h / 100 °C / Schlenk technique; Inert atmosphere 2: hydrogenchloride / 1,4-dioxane; dichloromethane / 2 h / 20 °C / Schlenk technique; Inert atmosphere

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Code	Phrase
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P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
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P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
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P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
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P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
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P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
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P411
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P413
P420	Store away from other materials.
P422
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P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
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H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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H250	Catches fire spontaneously if exposed to air
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H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
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H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
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H319	Causes serious eye irritation
H320	Causes eye irritation
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H331	Toxic if inhaled
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Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 1430938-32-1 ] {[proInfo.proName]}

Quality Control of [ 1430938-32-1 ]

Related Doc. of [ 1430938-32-1 ]

Product Details of [ 1430938-32-1 ]

Calculated chemistry of [ 1430938-32-1 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1430938-32-1 ]

Application In Synthesis of [ 1430938-32-1 ]

[ 1430938-32-1 ] Synthesis Path-Downstream 1~16

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry