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13501-67-2

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Basic Information
CAS No.: 13501-67-2
Name: 2-(4-METHOXY-PHENYLAMINO)-BENZOIC ACID
Article Data: 52
Molecular Structure:
Molecular Structure of 13501-67-2 (2-(4-METHOXY-PHENYLAMINO)-BENZOIC ACID)
Formula: C14H13NO3
Molecular Weight: 243.262
Synonyms: N-(4-Methoxyphenyl)anthranilic acid;N-(p-Methoxyphenyl)anthranilic acid;
Density: 1.266 g/cm3
Melting Point: 207℃
Boiling Point: 417.4 °C at 760 mmHg
Flash Point: 206.2 °C
PSA: 58.56000
LogP: 3.21000
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Specification

The Benzoic acid, 2-[(4-methoxyphenyl)amino]-, with the CAS registry number 13501-67-2, is also known as N-(4-Methoxyphenyl)anthranilic acid. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C14H13NO3 and molecular weight is 243.26. What's more, its IUPAC name is 2-(4-Methoxyanilino)benzoic acid.

Physical properties about Benzoic acid, 2-[(4-methoxyphenyl)amino]- are: (1)ACD/LogP: 4.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.83; (4)ACD/LogD (pH 7.4): 1.39; (5)ACD/BCF (pH 5.5): 35.61; (6)ACD/BCF (pH 7.4): 1.31; (7)ACD/KOC (pH 5.5): 164.82; (8)ACD/KOC (pH 7.4): 6.05; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 69.23 cm3; (15)Molar Volume: 192 cm3; (16)Polarizability: 27.44×10-24 cm3; (17)Surface Tension: 53.5 dyne/cm; (18)Density: 1.266 g/cm3; (19)Flash Point: 206.2 °C; (20)Enthalpy of Vaporization: 70.72 kJ/mol; (21)Boiling Point: 417.4 °C at 760 mmHg; (22)Vapour Pressure: 1.03E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c2ccccc2Nc1ccc(OC)cc1
(2) InChI: InChI=1/C14H13NO3/c1-18-11-8-6-10(7-9-11)15-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)
(3) InChIKey: AOTGWRVCPVLSPA-UHFFFAOYAG

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 170mg/kg (170mg/kg)   Yakugaku Zasshi. Journal of Pharmacy. Vol. 89, Pg. 1392, 1969.