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2-Methyl-4-(2-methylbenzoylamino)benzoic acid
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Name

2-Methyl-4-(2-methylbenzoylamino)benzoic acid

 EINECS N/A
CAS No. 317374-08-6 Density 1.262 g/cm3
PSA 66.40000 LogP 3.32690
Solubility N/A Melting Point N/A
Formula C16H15NO3 Boiling Point 382.943 °C at 760 mmHg
Molecular Weight 269.3 Flash Point 185.398 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 317374-08-6 (2-methyl-4-(2-methyl-benzoylamino)-benzoic acid) Hazard Symbols N/A
Synonyms

4-(2-Methylbenzoylamino)-2-methylbenzoic acid;2-methyl-4-[(2-methylphenyl)carbonylamino]benzoic acid;

Article Data 5

2-Methyl-4-(2-methylbenzoylamino)benzoic acid Synthetic route

2486-75-1

4-amino-2-methylbenzoic acid

933-88-0

ortho-toluoyl chloride

317374-08-6

2-methyl-4-(2-methylbenzoylamino)benzoic acid

Conditions
ConditionsYield
With pyridine In chloroform at 0 - 40℃; for 8h; Reagent/catalyst; Solvent; Temperature;95.6%
201230-82-2

carbon monoxide

317374-07-5

2-bromo-5-(2-methylbenzoylamino)toluene

317374-08-6

2-methyl-4-(2-methylbenzoylamino)benzoic acid

Conditions
ConditionsYield
Stage #1: carbon monoxide; 2-bromo-5-(2-methylbenzoylamino)toluene With palladium diacetate; tributyl-amine; cesium acetate; triphenylphosphine In N,N-dimethyl-formamide at 120℃; for 3h; carbonylation; Hydrolysis;
Stage #2: With sodium hydroxide In N,N-dimethyl-formamide; toluene at 20℃; for 0.5h;		81%
928151-34-2

2-methyl-4-(2-methylbenzoylamino)acetophenone

317374-08-6

2-methyl-4-(2-methylbenzoylamino)benzoic acid

Conditions
ConditionsYield
Stage #1: 2-methyl-4-(2-methylbenzoylamino)acetophenone With sodium hypochlorite; water In isopropyl alcohol at 5 - 60℃; for 1h;
Stage #2: With hydrogenchloride In water at 20℃; Product distribution / selectivity;		77.2%
201230-82-2

carbon monoxide

160129-45-3

7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

317374-07-5

2-bromo-5-(2-methylbenzoylamino)toluene

A

137973-76-3

MOP-21826

B

317374-08-6

2-methyl-4-(2-methylbenzoylamino)benzoic acid

Conditions
ConditionsYield
With cesium acetate; 1,8-diazabicyclo[5.4.0]undec-7-ene; triphenylphosphine; palladium diacetate In N,N-dimethyl-formamide Heating;A n/a
B 75%
79-37-8

oxalyl dichloride

317374-08-6

2-methyl-4-(2-methylbenzoylamino)benzoic acid

Conditions
ConditionsYield
Stage #1: 2-methyl-N-m-tolylbenzamide; aluminum (III) chloride In dichloromethane at 3℃; for 0.166667h;
Stage #2: oxalyl dichloride In dichloromethane at 2 - 7℃; for 5h;
Stage #3: With hydrogenchloride; sodium hydroxide; water Product distribution / selectivity; more than 3 stages;		65.8%

1-{2-[2-methyl-4-(2-methylbenzoyl-amino)phenyl]-2-oxoethyl}pyridinium chloride

928151-38-6

1-{2-[4-methyl-2-(2-methylbenzoylamino)phenyl]-2-oxoethyl}pyridinium chloride

317374-08-6

2-methyl-4-(2-methylbenzoylamino)benzoic acid

Conditions
ConditionsYield
Stage #1: 1-{2-[2-methyl-4-(2-methylbenzoyl-amino)phenyl]-2-oxoethyl}pyridinium chloride; 1-{2-[4-methyl-2-(2-methylbenzoylamino)phenyl]-2-oxoethyl}pyridinium chloride With sodium hydroxide; water In methanol at 60 - 76℃; for 4h;
Stage #2: With hydrogenchloride In methanol; water at 60 - 76℃; pH=1; Product distribution / selectivity;		60.5%
928151-35-3

2-chloro-2'-methyl-4'-(2-methylbenzoylamino)-acetophenone

928151-36-4

2-chloro-4'-methyl-2'-(2-methylbenzoylamino)aceto-phenone

317374-08-6

2-methyl-4-(2-methylbenzoylamino)benzoic acid

Conditions
ConditionsYield
Stage #1: 2-chloro-2'-methyl-4'-(2-methylbenzoylamino)-acetophenone; 2-chloro-4'-methyl-2'-(2-methylbenzoylamino)aceto-phenone With sodium hypochlorite; water In isopropyl alcohol at 10 - 20℃; for 0.5 - 1h;
Stage #2: With hydrogenchloride In water; isopropyl alcohol Product distribution / selectivity;		57%
150683-30-0

tolvaptan

A

1316312-24-9

7-chloro-2,3-dihydro-1H-benzo[b]azepine

B

DM-4128

C

(4-amino-2-methylphenyl)(7-chloro-2,3-dihydro-1H-benzo[b]azepin-1-yl)methanone

D

317374-08-6

2-methyl-4-(2-methylbenzoylamino)benzoic acid

Conditions
ConditionsYield
With hydrogenchloride; water In acetonitrile at 80℃; for 24h;
150683-30-0

tolvaptan

A

DM-4128

B

N-(4-(7-chloro-2,3-dihydro-1H-benzo[b]azepine-1-carbonyl)-3-methylphenyl)-2-methylbenzamide

C

317374-08-6

2-methyl-4-(2-methylbenzoylamino)benzoic acid

Conditions
ConditionsYield
With sodium hydroxide In acetonitrile at 80℃; for 17h;
67-56-1

methanol

150683-30-0

tolvaptan

A

1316312-24-9

7-chloro-2,3-dihydro-1H-benzo[b]azepine

B

DM-4128

C

C11H14ClNO

D

methyl 2-methyl-4-((2-methylbenzoyl)amino)benzoate

E

(4-amino-2-methylphenyl)(7-chloro-2,3-dihydro-1H-benzo[b]azepin-1-yl)methanone

F

(4-amino-2-methylphenyl)(7-chloro-4-methoxy-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)methanone

G

317374-08-6

2-methyl-4-(2-methylbenzoylamino)benzoic acid

Conditions
ConditionsYield
With hydrogenchloride; water at 80℃; for 24h;
...Expand

2-Methyl-4-(2-methylbenzoylamino)benzoic acid Specification

The CAS register number of 2-Methyl-4-(2-methylbenzoylamino)benzoic acid is 317374-08-6. It also can be called as 4-(2-Methylbenzoylamino)-2-methylbenzoic acid and the systematic name about this chemical is 2-methyl-4-[(2-methylbenzoyl)amino]benzoic acid. The molecular formula about this chemical is C16H15NO3 and the molecular weight is 269.30.

Physical properties about 2-Methyl-4-(2-methylbenzoylamino)benzoic acid are: (1)ACD/LogP: 2.63; (2)ACD/LogD (pH 5.5): 0.919; (3)ACD/BCF (pH 5.5): 1.145; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 12.551; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 66.4Å2; (11)Index of Refraction: 1.646; (12)Molar Refractivity: 77.408 cm3; (13)Molar Volume: 213.384 cm3; (14)Polarizability: 30.687x10-24cm3; (15)Surface Tension: 56.225 dyne/cm; (16)Flash Point: 185.398 °C; (17)Enthalpy of Vaporization: 66.603 kJ/mol; (18)Boiling Point: 382.943 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ccccc1C(=O)Nc2ccc(c(c2)C)C(=O)O
(2)InChI: InChI=1/C16H15NO3/c1-10-5-3-4-6-13(10)15(18)17-12-7-8-14(16(19)20)11(2)9-12/h3-9H,1-2H3,(H,17,18)(H,19,20)
(3)InChIKey: KJGSVQLCVULXJU-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C16H15NO3/c1-10-5-3-4-6-13(10)15(18)17-12-7-8-14(16(19)20)11(2)9-12/h3-9H,1-2H3,(H,17,18)(H,19,20)
(5)Std. InChIKey: KJGSVQLCVULXJU-UHFFFAOYSA-N

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