3-aminobenzene-1,2-dicarboxylic acid hydrochloride

• ChemBase ID: 797313
• Molecular Formular: C8H8ClNO4
• Molecular Mass: 217.60642
• Monoisotopic Mass: 217.01418542
• SMILES: Cl.OC(=O)c1cccc(c1C(=O)O)N
• Canonical SMILES: OC(=O)c1c(N)cccc1C(=O)O.Cl
• InChI: InChI=1S/C8H7NO4.ClH/c9-5-3-1-2-4(7(10)11)6(5)8(12)13;/h1-3H,9H2,(H,10,11)(H,12,13);1H
• InChIKey: ZBZAVEORKXFUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminobenzene-1,2-dicarboxylic acid hydrochloride
• IUPAC Traditional name: 3-aminobenzene-1,2-dicarboxylic acid hydrochloride
• Synonyms: 3-AMinophthalic acid hydrochloride

Database IDs

• CAS Number: 6946-22-1

CALCULATED PROPERTIES

• Acid pKa: 3.8191628
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8390571
• LogD (pH = 7.4): -3.4630134
• Log P: 1.1094856
• Molar Refractivity: 45.2708 cm^3
• Polarizability: 16.25732 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%