3-amino-4-hydroxybenzoic acid hydrochloride

• ChemBase ID: 85011
• Molecular Formular: C7H8ClNO3
• Molecular Mass: 189.59632
• Monoisotopic Mass: 189.0192708
• SMILES: OC(=O)c1cc(c(cc1)O)N.Cl
• Canonical SMILES: OC(=O)c1ccc(c(c1)N)O.Cl
• InChI: InChI=1S/C7H7NO3.ClH/c8-5-3-4(7(10)11)1-2-6(5)9;/h1-3,9H,8H2,(H,10,11);1H
• InChIKey: WHQWETPIAIQHFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-hydroxybenzoic acid hydrochloride
• IUPAC Traditional name: cheetan hydrochloride
• Synonyms: 4-Hydroxy-3-aminobenzoic acid HCl; 3-Amino-4-hydroxybenzoic acid hydrochloride

Database IDs

• CAS Number: 1571-65-9
• MDL Number: MFCD00210389
• PubChem SID: 162072127
• PubChem CID: 44118827

CALCULATED PROPERTIES

• Acid pKa: 5.09191
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.077799976
• LogD (pH = 7.4): -1.8097128
• Log P: 0.35456288
• Molar Refractivity: 39.9955 cm^3
• Polarizability: 14.462931 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl