4-chloro-2-(propylamino)benzoic acid

• ChemBase ID: 276571
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: c1(c(cc(cc1)Cl)NCCC)C(=O)O
• Canonical SMILES: CCCNc1cc(Cl)ccc1C(=O)O
• InChI: InChI=1S/C10H12ClNO2/c1-2-5-12-9-6-7(11)3-4-8(9)10(13)14/h3-4,6,12H,2,5H2,1H3,(H,13,14)
• InChIKey: KFNCXYRVCUMNIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(propylamino)benzoic acid
• IUPAC Traditional name: 4-chloro-2-(propylamino)benzoic acid
• Synonyms: 4-chloro-2-(propylamino)benzoic acid

Database IDs

• MDL Number: MFCD17290548
• PubChem SID: 164332481
• PubChem CID: 54594242

CALCULATED PROPERTIES

• Acid pKa: 4.7475915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2921796
• LogD (pH = 7.4): 0.53139955
• Log P: 3.2369819
• Molar Refractivity: 57.5854 cm^3
• Polarizability: 21.225687 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.266

Product Information

• Purity: 95%