6-[(2-chlorophenyl)formamido]hexanoic acid

• ChemBase ID: 14402
• Molecular Formular: C13H16ClNO3
• Molecular Mass: 269.72404
• Monoisotopic Mass: 269.08187106
• SMILES: c1(c(cccc1)Cl)C(=O)NCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C13H16ClNO3/c14-11-7-4-3-6-10(11)13(18)15-9-5-1-2-8-12(16)17/h3-4,6-7H,1-2,5,8-9H2,(H,15,18)(H,16,17)
• InChIKey: QHWGGDIMBONNGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-chlorophenyl)formamido]hexanoic acid
• IUPAC Traditional name: 6-[(2-chlorophenyl)formamido]hexanoic acid
• Synonyms: 6-(2-Chloro-benzoylamino)-hexanoic acid

Database IDs

• MDL Number: MFCD00700121
• PubChem SID: 160977709
• PubChem CID: 1938252

CALCULATED PROPERTIES

• Acid pKa: 3.9943483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0294881
• LogD (pH = 7.4): -0.61790425
• Log P: 2.5444014
• Molar Refractivity: 69.5789 cm^3
• Polarizability: 26.661846 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false