[ CAS No. 112887-68-0 ] {[proInfo.proName]}

Name: 112887-68-0|(S)-2-(5-(Methyl((2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl)amino)thiophene-2-carboxamido)pentanedioic acid|98%
Brand: Ambeed
SKU: A222261
Price: 11.0 USD
Availability: InStock
Rating: 98 (35 reviews)

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2D 3D

Structure of 112887-68-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 112887-68-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 112887-68-0 ]

SDS Specification

Alternatived Products of [ 112887-68-0 ]

Product Details of [ 112887-68-0 ]

CAS No. :	112887-68-0	MDL No. :	MFCD00864168
Formula :	C₂₁H₂₂N₄O₆S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IVTVGDXNLFLDRM-HNNXBMFYSA-N
M.W :	458.49	Pubchem ID :	135400182
Synonyms :	ZD1694;D1694;brand name: Tomudex.;TDX;ICI-D1694	Chemical Name :	(S)-2-(5-(Methyl((2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl)amino)thiophene-2-carboxamido)pentanedioic acid

Calculated chemistry of [ 112887-68-0 ]

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.29
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	119.67
TPSA :	180.93 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	1.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.25 mg/ml ; 0.000544 mol/l
Class :	Soluble
Log S (Ali) :	-4.82
Solubility :	0.00687 mg/ml ; 0.000015 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.01
Solubility :	0.00448 mg/ml ; 0.00000977 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.77

Safety of [ 112887-68-0 ]

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 [ 112887-68-0 ]

* 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.

Upstream synthesis route of [ 112887-68-0 ]
Downstream synthetic route of [ 112887-68-0 ]

[ 112887-68-0 ] Synthesis Path-Upstream 1~18

1
[ 132463-02-6 ]
[ 112887-68-0 ]

Yield	Reaction Conditions	Operation in experiment
80%	With sodium hydroxide In water at 25℃;	To the reaction flask, 1.35 g of sodium hydroxide and 3.3 ml of water were added, and the mixture was cooled to 25 °C or lower, and 1.35 g of the starting material (Compound 2) was slowly added with stirring. The mixture was further stirred for 1.5 to 2 hours, and then the reaction solution (2 × 27ml), water phase filtration. The filtrate was stirred with 2M hydrochloric acid to adjust the pH to 3.0, and the mixture was stirred for 2 hours. The product was washed with distilled water and the solid was dried under vacuum at 80 °C for 10 hours to give 0.96 g of product, 80percent yield and 99.5percent HPLC purity.
80.6%	at 20℃; for 2 h;	340.0 g of N-[[5-[N-(3,4-dihydro-2-methyl-4-oxo-6-quinazolinyl)-methyl]-N-methyl]Amino-2-thiophenecarbonyl]-L-glutamic acid diethyl ester was added in portions to a 3N sodium hydroxide solution (6500 ml) and the reaction was stirred at room temperature for 2 hours. TLC monitored the progress of the reaction. After the reaction was completed, the pH was adjusted to 3 to 4 with 3N hydrochloric acid, the crystals were further stirred for 1 hour, and suction filtered to give a yellow solid. Recrystallization from methanol-water (4:1) gave 244.2 g of a pale yellow solid, namely raltitrexed, with a yield of 80.6percent, an HPLC purity of 99.8percent,

Reference： [1] Synthetic Communications, 2003, vol. 33, # 20, p. 3519 - 3526
[2] Patent: CN106957296, 2017, A, . Location in patent: Paragraph 0064; 0065
[3] Patent: CN107616976, 2018, A, . Location in patent: Paragraph 0090; 0091
[4] Journal of Medicinal Chemistry, 1991, vol. 34, # 5, p. 1594 - 1605

2
[ 112889-02-8 ]
[ 112887-68-0 ]

Reference： [1] Synthetic Communications, 2003, vol. 33, # 20, p. 3519 - 3526
[2] Journal of Medicinal Chemistry, 1991, vol. 34, # 5, p. 1594 - 1605
[3] Patent: CN106957296, 2017, A,
[4] Patent: CN107616976, 2018, A,

3
[ 106585-63-1 ]
[ 112887-68-0 ]

Reference： [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 5, p. 1594 - 1605
[2] Patent: CN106957296, 2017, A,
[3] Patent: CN106957296, 2017, A,
[4] Patent: CN106957296, 2017, A,
[5] Patent: CN106957296, 2017, A,
[6] Patent: CN107616976, 2018, A,

4
[ 106585-64-2 ]
[ 112887-68-0 ]

5
[ 112888-43-4 ]
[ 112887-68-0 ]

Reference： [1] Synthetic Communications, 2003, vol. 33, # 20, p. 3519 - 3526
[2] Journal of Medicinal Chemistry, 1991, vol. 34, # 5, p. 1594 - 1605

6
[ 132463-33-3 ]
[ 112887-68-0 ]

Reference： [1] Synthetic Communications, 2003, vol. 33, # 20, p. 3519 - 3526
[2] Journal of Medicinal Chemistry, 1991, vol. 34, # 5, p. 1594 - 1605

7
[ 39978-57-9 ]
[ 112887-68-0 ]

Reference： [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 5, p. 1594 - 1605
[2] Patent: CN107616976, 2018, A,

8
[ 1118-89-4 ]
[ 112887-68-0 ]

Reference： [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 5, p. 1594 - 1605

9
[ 132463-32-2 ]
[ 112887-68-0 ]

Reference： [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 5, p. 1594 - 1605

10
[ 131052-68-1 ]
[ 112887-68-0 ]

Reference： [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 5, p. 1594 - 1605

11
[ 16450-41-2 ]
[ 112887-68-0 ]

Reference： [1] Synthetic Communications, 2003, vol. 33, # 20, p. 3519 - 3526
[2] Patent: CN107616976, 2018, A,

12
[ 4282-31-9 ]
[ 112887-68-0 ]

Reference： [1] Synthetic Communications, 2003, vol. 33, # 20, p. 3519 - 3526

13
[ 651295-42-0 ]
[ 112887-68-0 ]

Reference： [1] Synthetic Communications, 2003, vol. 33, # 20, p. 3519 - 3526

14
[ 651295-44-2 ]
[ 112887-68-0 ]

Reference： [1] Synthetic Communications, 2003, vol. 33, # 20, p. 3519 - 3526

15
[ 527-72-0 ]
[ 112887-68-0 ]

Reference： [1] Patent: CN107616976, 2018, A,
[2] Patent: CN107616976, 2018, A,

16
[ 6317-37-9 ]
[ 112887-68-0 ]

Reference： [1] Patent: CN107616976, 2018, A,
[2] Patent: CN107616976, 2018, A,

17
[ 5751-84-8 ]
[ 112887-68-0 ]

Reference： [1] Patent: CN107616976, 2018, A,

18
[ 67318-11-0 ]
[ 112887-68-0 ]

Reference： [1] Patent: CN107616976, 2018, A,

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P342	If experiencing respiratory symptoms:
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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.
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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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.
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Yield	Reaction Conditions	Operation in experiment
80%	With sodium hydroxide; In water; at 25℃;	To the reaction flask, 1.35 g of sodium hydroxide and 3.3 ml of water were added, and the mixture was cooled to 25 C or lower, and 1.35 g of the starting material (Compound 2) was slowly added with stirring. The mixture was further stirred for 1.5 to 2 hours, and then the reaction solution (2 × 27ml), water phase filtration. The filtrate was stirred with 2M hydrochloric acid to adjust the pH to 3.0, and the mixture was stirred for 2 hours. The product was washed with distilled water and the solid was dried under vacuum at 80 C for 10 hours to give 0.96 g of product, 80% yield and 99.5% HPLC purity.
80.6%	With sodium hydroxide; at 20℃; for 2.0h;	340.0 g of N-[[5-[N-(3,4-dihydro-2-methyl-4-oxo-6-quinazolinyl)-methyl]-N-methyl]Amino-2-thiophenecarbonyl]-L-glutamic acid diethyl ester was added in portions to a 3N sodium hydroxide solution (6500 ml) and the reaction was stirred at room temperature for 2 hours. TLC monitored the progress of the reaction. After the reaction was completed, the pH was adjusted to 3 to 4 with 3N hydrochloric acid, the crystals were further stirred for 1 hour, and suction filtered to give a yellow solid. Recrystallization from methanol-water (4:1) gave 244.2 g of a pale yellow solid, namely raltitrexed, with a yield of 80.6%, an HPLC purity of 99.8%,
77.6%	With water; sodium hydroxide; at 0 - 15℃; for 2.0h;	109.5 g of a compound of formula VIa (0.213 mol) is added to an aqueous sodium hydroxide solution,0 ~ 15 for 2h,Washed with ethyl acetate, adjusted to pH = 3.6 with hydrochloric acid,Precipitation of a large amount of solids,Continue stirring for 30min, filter,75.8 g of yellow-green solid raltitrexed (compound of formula I) was obtained,The yield was 77.6%.

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
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
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
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

Yield	Reaction Conditions	Operation in experiment
		Specific particularly preferred quinazolines of the invention form the group of compounds: ... N-p-[N-(2-ethyl-3,4-dihydro-4-oxoquinazolin-6-ylmethyl)-N-(prop-2-ynyl)amino]benzoyl-L-glutamic acid, N-p-[N-(3,4-dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)-N-methylamino]-o-fluorobenzoyl-L-glutamic acid, N-p-[N-(3,4-dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)-N-ethylamino]-o-fluorobenzoyl-L-glutamic acid, N-p-[N-(3,4-dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)-N-(prop-2-ynyl)amino]-o-fluorobenzoyl-L-glutamic acid, N-{5-[N-(3,4-dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)-N-methylamino]-2-thenoyl}-L-glutamic acid, N-{5-[N-(3,4-dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)-N-ethylamino]-2-thenoyl}-L-glutamic acid, N-{5-[N-(3,4-dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)-N-(prop-2-ynyl)amino] picolinoyl}-L-glutamic acid, N-p-[N-(3,4-dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)-N-(2-fluoroethyl)amino]benzoly-L-glutamic acid, ...
		N - p -[ N -(3,4-dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)- N -(prop-2-ynyl)amino]- o -fluorobenzoyl-L-glutamic acid; N -{5-[ N -(3,4-dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)- N -methylamino]-2-thenoyl}-L-glutamic acid, N -{5-[ N -(3,4-dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)- N -ethylamino]-2-thenoyl}-L-glutamic acid, N -{5-[ N -(3,4-dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)- N -(prop-2-ynyl)amino[picolinoyl}-L-glutamic acid,

[ CAS No. 112887-68-0 ] {[proInfo.proName]}

Quality Control of [ 112887-68-0 ]

Related Doc. of [ 112887-68-0 ]

Product Details of [ 112887-68-0 ]

Calculated chemistry of [ 112887-68-0 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 112887-68-0 ]

Application In Synthesis of [ 112887-68-0 ]

[ 112887-68-0 ] Synthesis Path-Upstream 1~18

[ 112887-68-0 ] Synthesis Path-Downstream 1~40

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry