61032-42-6|Methyl 2-amino-4-(benzyloxy)-5-methoxybenzoate| Ambeed

Alternatived Products of [ 61032-42-6 ]

Product Details of [ 61032-42-6 ]

CAS No. :	61032-42-6	MDL No. :	MFCD16620533
Formula :	C₁₆H₁₇NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CKHQUPXMMAOBTC-UHFFFAOYSA-N
M.W :	287.31	Pubchem ID :	11098159
Synonyms :

Calculated chemistry of [ 61032-42-6 ] Expand+

Safety of [ 61032-42-6 ]

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 [ 61032-42-6 ]

* 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 [ 61032-42-6 ]

[ 61032-42-6 ] Synthesis Path-Downstream 1~1

1
[ 56441-97-5 ]
[ 61032-42-6 ]

Reference： [1]Organic Letters,1999,vol. 1,p. 1835 - 1837
[2]Tetrahedron Letters,2011,vol. 52,p. 1053 - 1056
[3]Patent: US2014/235634,2014,A1
[4]European Journal of Medicinal Chemistry,2017,vol. 125,p. 245 - 254
[5]Patent: CN105541736,2016,A
[6]Chemical Communications,2016,vol. 52,p. 12869 - 12872
[7]Patent: CN105884699,2016,A
[8]MedChemComm,2017,vol. 8,p. 1069 - 1092
[9]Patent: WO2006/117552,2006,A1
[10]Patent: WO2008/109613,2008,A1

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Isomers

Technical Information

• Acyl Group Substitution • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Bouveault-Blanc Reduction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Catalytic Hydrogenation • Chan-Lam Coupling Reaction • Complex Metal Hydride Reductions • Ester Cleavage • Friedel-Crafts Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Leuckart-Wallach Reaction • Mannich Reaction • Nomenclature of Ethers • Petasis Reaction • Preparation of Alkylbenzene • Preparation of Amines • Preparation of Ethers • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Ethers • Reactions with Organometallic Reagents • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Vilsmeier Reagent • Ugi Reaction • Vilsmeier-Haack Reaction

Historical Records

Related Functional Groups of
[ 61032-42-6 ]

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Ghs Precautionary Statements

Precautionary Statements-General
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P230	Keep wetted
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P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
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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.
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P370 + P378	In case of fire:
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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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P402 + P404	Store in a dry place. Store in a closed container.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
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P501	Dispose of contents/container to ...
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Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.6
TPSA :	70.78 Å²

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.87 cm/s

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	2.66

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Log S (ESOL) :	-3.59
Solubility :	0.0741 mg/ml ; 0.000258 mol/l
Class :	Soluble
Log S (Ali) :	-4.23
Solubility :	0.0168 mg/ml ; 0.0000584 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.9
Solubility :	0.00363 mg/ml ; 0.0000126 mol/l
Class :	Moderately soluble

Product Details of [ 61032-42-6 ]

Calculated chemistry of [ 61032-42-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 61032-42-6 ]

Application In Synthesis of [ 61032-42-6 ]

[ 61032-42-6 ] Synthesis Path-Downstream 1~1

Technical Information