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CAS No.: | 317374-08-6 |
---|---|
Name: | 2-methyl-4-(2-methyl-benzoylamino)-benzoic acid |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C16H15NO3 |
Molecular Weight: | 269.3 |
Synonyms: | 4-(2-Methylbenzoylamino)-2-methylbenzoic acid;2-methyl-4-[(2-methylphenyl)carbonylamino]benzoic acid; |
Density: | 1.262 g/cm3 |
Boiling Point: | 382.943 °C at 760 mmHg |
Flash Point: | 185.398 °C |
PSA: | 66.40000 |
LogP: | 3.32690 |
4-amino-2-methylbenzoic acid
ortho-toluoyl chloride
2-methyl-4-(2-methylbenzoylamino)benzoic acid
Conditions | Yield |
---|---|
With pyridine In chloroform at 0 - 40℃; for 8h; Reagent/catalyst; Solvent; Temperature; | 95.6% |
carbon monoxide
2-bromo-5-(2-methylbenzoylamino)toluene
2-methyl-4-(2-methylbenzoylamino)benzoic acid
Conditions | Yield |
---|---|
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% |
2-methyl-4-(2-methylbenzoylamino)acetophenone
2-methyl-4-(2-methylbenzoylamino)benzoic acid
Conditions | Yield |
---|---|
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% |
carbon monoxide
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
2-bromo-5-(2-methylbenzoylamino)toluene
A
MOP-21826
B
2-methyl-4-(2-methylbenzoylamino)benzoic acid
Conditions | Yield |
---|---|
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% |
oxalyl dichloride
2-methyl-4-(2-methylbenzoylamino)benzoic acid
Conditions | Yield |
---|---|
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-[4-methyl-2-(2-methylbenzoylamino)phenyl]-2-oxoethyl}pyridinium chloride
2-methyl-4-(2-methylbenzoylamino)benzoic acid
Conditions | Yield |
---|---|
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% |
2-chloro-2'-methyl-4'-(2-methylbenzoylamino)-acetophenone
2-chloro-4'-methyl-2'-(2-methylbenzoylamino)aceto-phenone
2-methyl-4-(2-methylbenzoylamino)benzoic acid
Conditions | Yield |
---|---|
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% |
tolvaptan
A
7-chloro-2,3-dihydro-1H-benzo[b]azepine
D
2-methyl-4-(2-methylbenzoylamino)benzoic acid
Conditions | Yield |
---|---|
With hydrogenchloride; water In acetonitrile at 80℃; for 24h; |
tolvaptan
C
2-methyl-4-(2-methylbenzoylamino)benzoic acid
Conditions | Yield |
---|---|
With sodium hydroxide In acetonitrile at 80℃; for 17h; |
methanol
tolvaptan
A
7-chloro-2,3-dihydro-1H-benzo[b]azepine
G
2-methyl-4-(2-methylbenzoylamino)benzoic acid
Conditions | Yield |
---|---|
With hydrogenchloride; water at 80℃; for 24h; |
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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