2-[(4-chloro-2-nitrophenyl)formamido]pentanoic acid

• ChemBase ID: 284629
• Molecular Formular: C12H13ClN2O5
• Molecular Mass: 300.69502
• Monoisotopic Mass: 300.05129921
• SMILES: c1(c([N+](=O)[O-])cc(cc1)Cl)C(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)c1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C12H13ClN2O5/c1-2-3-9(12(17)18)14-11(16)8-5-4-7(13)6-10(8)15(19)20/h4-6,9H,2-3H2,1H3,(H,14,16)(H,17,18)
• InChIKey: CEQVXXHZHGDBSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chloro-2-nitrophenyl)formamido]pentanoic acid
• IUPAC Traditional name: 2-[(4-chloro-2-nitrophenyl)formamido]pentanoic acid
• Synonyms: 2-[(4-chloro-2-nitrophenyl)formamido]pentanoic acid

Database IDs

• MDL Number: MFCD13746297
• PubChem SID: 180670160
• PubChem CID: 43631044

CALCULATED PROPERTIES

• Acid pKa: 2.8787308
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.03370301
• LogD (pH = 7.4): -0.8819095
• Log P: 2.6054296
• Molar Refractivity: 71.8661 cm^3
• Polarizability: 26.852474 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.079

Product Information

• Purity: 95%