3-amino-5-(methoxycarbonyl)benzoic acid

• ChemBase ID: 88421
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: O=C(c1cc(cc(c1)N)C(=O)OC)O
• Canonical SMILES: COC(=O)c1cc(N)cc(c1)C(=O)O
• InChI: InChI=1S/C9H9NO4/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: QGGKQIDRZUUHAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(methoxycarbonyl)benzoic acid
• IUPAC Traditional name: 3-amino-5-(methoxycarbonyl)benzoic acid
• Synonyms: Methyl 3-amino-5-carboxybenzoate; 5-Aminoisophthalic acid monomethyl ester; 3-Amino-5-(methoxycarbonyl)benzoic acid

Database IDs

• CAS Number: 28179-47-7
• PubChem SID: 162075379
• PubChem CID: 13557643

CALCULATED PROPERTIES

• Acid pKa: 4.5434914
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19790216
• LogD (pH = 7.4): -1.9700851
• Log P: 0.80537975
• Molar Refractivity: 50.0399 cm^3
• Polarizability: 18.305773 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%