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16851-69-7

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Basic Information
CAS No.: 16851-69-7
Name: 2-(Acetyl-carboxymethyl-amino)-benzoic acid
Article Data: 9
Molecular Structure:
Molecular Structure of 16851-69-7 (2-(Acetyl-carboxymethyl-amino)-benzoic acid)
Formula: C11H11NO5
Molecular Weight: 237.212
Synonyms: Anthranilicacid, N-acetyl-N-(carboxymethyl)- (8CI);
Density: 1.44 g/cm3
Melting Point: 211℃
Boiling Point: 509.7 °C at 760 mmHg
Flash Point: 262.1 °C
PSA: 94.91000
LogP: 0.82230
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Specification

The Benzoic acid, 2-[acetyl(carboxymethyl)amino]-, with the CAS registry number 16851-69-7, is also known as Anthranilicacid, N-acetyl-N-(carboxymethyl)- (8CI). This chemical's molecular formula is C11H11NO5 and molecular weight is 237.21. What's more, its IUPAC name is 2-[Acetyl(methoxycarbonyl)amino]benzoic acid.

Physical properties about Benzoic acid, 2-[acetyl(carboxymethyl)amino]- are: (1)ACD/LogP: -0.25; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 72.91 Å2; (11)Index of Refraction: 1.626; (12)Molar Refractivity: 58.35 cm3; (13)Molar Volume: 164.7 cm3; (14)Polarizability: 23.13×10-24 cm3; (15)Surface Tension: 70.8 dyne/cm; (16)Density: 1.44 g/cm3; (17)Flash Point: 262.1 °C; (18)Enthalpy of Vaporization: 82.16 kJ/mol; (19)Boiling Point: 509.7 °C at 760 mmHg; (20)Vapour Pressure: 3.26E-11 mmHg at 25 °C.

Uses of Benzoic acid, 2-[acetyl(carboxymethyl)amino]-: it is used to produce other chemicals. For example, it is used to produce 3-Acetoxy-1-acetyl-indole. The reaction needs reagent Pyridine. The reaction time is 24 hours with reaction temperature of 55-60 °C. The yield is about 90 %.

Benzoic acid, 2-[acetyl(carboxymethyl)amino]- can react with Acetic acid anhydride to get 3-Acetoxy-1-acetyl-indole.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(N(c1ccccc1C(=O)O)CC(=O)O)C
(2) InChI: InChI=1/C11H11NO5/c1-7(13)12(6-10(14)15)9-5-3-2-4-8(9)11(16)17/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
(3) InChIKey: FNGUNMBDSHTTEZ-UHFFFAOYAW