2-[(4-chloro-3-nitrophenyl)formamido]propanoic acid

• ChemBase ID: 234751
• Molecular Formular: C10H9ClN2O5
• Molecular Mass: 272.64186
• Monoisotopic Mass: 272.01999908
• SMILES: [N+](=O)(c1cc(C(=O)NC(C(=O)O)C)ccc1Cl)[O-]
• Canonical SMILES: OC(=O)C(NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)C
• InChI: InChI=1S/C10H9ClN2O5/c1-5(10(15)16)12-9(14)6-2-3-7(11)8(4-6)13(17)18/h2-5H,1H3,(H,12,14)(H,15,16)
• InChIKey: IJKNALURSDMKGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chloro-3-nitrophenyl)formamido]propanoic acid
• IUPAC Traditional name: 2-[(4-chloro-3-nitrophenyl)formamido]propanoic acid
• Synonyms: 2-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD02323130
• PubChem SID: 164290661
• PubChem CID: 3795226

CALCULATED PROPERTIES

• Acid pKa: 2.5987508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.171703
• LogD (pH = 7.4): -1.8685114
• Log P: 1.6383386
• Molar Refractivity: 62.7411 cm^3
• Polarizability: 23.259405 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.941

Product Information

• Purity: 95%