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

• ChemBase ID: 230814
• Molecular Formular: C12H13ClN2O5
• Molecular Mass: 300.69502
• Monoisotopic Mass: 300.05129921
• SMILES: [N+](=O)(c1cc(C(=O)NC(C(=O)O)C(C)C)ccc1Cl)[O-]
• Canonical SMILES: CC(C(C(=O)O)NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)C
• InChI: InChI=1S/C12H13ClN2O5/c1-6(2)10(12(17)18)14-11(16)7-3-4-8(13)9(5-7)15(19)20/h3-6,10H,1-2H3,(H,14,16)(H,17,18)
• InChIKey: FXYQJFFJQHAXBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chloro-3-nitrophenyl)formamido]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[(4-chloro-3-nitrophenyl)formamido]-3-methylbutanoic acid
• Synonyms: 2-(4-Chloro-3-nitro-benzoylamino)-3-methyl-butyric acid

Database IDs

• MDL Number: MFCD03950718
• PubChem SID: 164286724
• PubChem CID: 3843784

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.96403474
• Log P: 2.5258338
• Molar Refractivity: 71.7367 cm^3
• Polarizability: 26.87718 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 2.8506565
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.07083371

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.869

Product Information

• Purity: 95%