4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid

• ChemBase ID: 10961
• Molecular Formular: C10H12ClNO3
• Molecular Mass: 229.66018
• Monoisotopic Mass: 229.05057093
• SMILES: c1c(ccc(c1)C(=O)O)NCC(CCl)O
• Canonical SMILES: ClCC(CNc1ccc(cc1)C(=O)O)O
• InChI: InChI=1S/C10H12ClNO3/c11-5-9(13)6-12-8-3-1-7(2-4-8)10(14)15/h1-4,9,12-13H,5-6H2,(H,14,15)
• InChIKey: KWNZZVPNMSOJGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
• IUPAC Traditional name: 4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
• Synonyms: 4-(3-Chloro-2-hydroxypropylamino)benzoic acid

Database IDs

• CAS Number: 39083-58-4
• MDL Number: MFCD02042294
• PubChem SID: 160974268
• PubChem CID: 3095178

CALCULATED PROPERTIES

• Acid pKa: 4.7393656
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.29364792
• LogD (pH = 7.4): -1.481642
• Log P: 1.1377617
• Molar Refractivity: 58.8138 cm^3
• Polarizability: 21.841772 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false