2-amino-3-(methoxycarbonyl)benzoic acid

• ChemBase ID: 68420
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: C(=O)(c1c(c(ccc1)C(=O)OC)N)O
• Canonical SMILES: COC(=O)c1cccc(c1N)C(=O)O
• InChI: InChI=1S/C9H9NO4/c1-14-9(13)6-4-2-3-5(7(6)10)8(11)12/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: UXQCFHRNRAGKOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(methoxycarbonyl)benzoic acid
• IUPAC Traditional name: 2-amino-3-(methoxycarbonyl)benzoic acid
• Synonyms: 2-Amino-3-(methoxycarbonyl)benzoic acid; 6-Carboxy-2-(methoxycarbonyl)aniline; Methyl 2-amino-3-carboxybenzoate 97%; Methyl 2-amino-3-carboxybenzoate; 2-Amino-isophthalic acid monomethyl ester

Database IDs

• CAS Number: 253120-47-7
• MDL Number: MFCD06200897
• PubChem SID: 162034151
• PubChem CID: 2794812

CALCULATED PROPERTIES

• Acid pKa: 4.453628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0194678
• LogD (pH = 7.4): -0.7435668
• Log P: 2.1053798
• Molar Refractivity: 50.0399 cm^3
• Polarizability: 18.308125 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-172°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%