2-amino-4-chloro-3-hydroxybenzoic acid

• ChemBase ID: 4163
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: Nc1c(ccc(Cl)c1O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1N)O)Cl
• InChI: InChI=1S/C7H6ClNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)
• InChIKey: VWEPFJPQZFIOAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chloro-3-hydroxybenzoic acid
• IUPAC Traditional name: C7H6ClNO3
• Synonyms: 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID

Database IDs

• PubChem SID: 160967595; 46506832
• PubChem CID: 114947

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5566087
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.66610324
• LogD (pH = 7.4): -1.1049076
• Log P: 1.7523822
• Molar Refractivity: 44.8003 cm^3
• Polarizability: 16.444416 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.62
• LOG S: -2.0
• Solubility (Water): 1.86e+00 g/l

DETAILS

DrugBank - DB04598

Drug information: experimental