5-(2-chloropropanamido)-2-hydroxybenzoic acid

• ChemBase ID: 72078
• Molecular Formular: C10H10ClNO4
• Molecular Mass: 243.6437
• Monoisotopic Mass: 243.02983549
• SMILES: c1(C(=O)O)c(ccc(NC(=O)C(Cl)C)c1)O
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C10H10ClNO4/c1-5(11)9(14)12-6-2-3-8(13)7(4-6)10(15)16/h2-5,13H,1H3,(H,12,14)(H,15,16)
• InChIKey: YFWZPOOZQRQDGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloropropanamido)-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-(2-chloropropanamido)-2-hydroxybenzoic acid
• Synonyms: 5-[(2-Chloropropanoyl)amino]-2-hydroxybenzoic acid

Database IDs

• PubChem SID: 162104148
• PubChem CID: 71299991

CALCULATED PROPERTIES

• Acid pKa: 2.6148884
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.4758211
• LogD (pH = 7.4): -1.1849313
• Log P: 2.3210819
• Molar Refractivity: 59.4052 cm^3
• Polarizability: 21.966694 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT