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

• ChemBase ID: 233555
• Molecular Formular: C12H13ClN2O5
• Molecular Mass: 300.69502
• Monoisotopic Mass: 300.05129921
• SMILES: [N+](=O)(c1cc(c(C(=O)NC(C(=O)O)C(C)C)cc1)Cl)[O-]
• Canonical SMILES: CC(C(C(=O)O)NC(=O)c1ccc(cc1Cl)[N+](=O)[O-])C
• InChI: InChI=1S/C12H13ClN2O5/c1-6(2)10(12(17)18)14-11(16)8-4-3-7(15(19)20)5-9(8)13/h3-6,10H,1-2H3,(H,14,16)(H,17,18)
• InChIKey: CMLLWDDIURSVEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04619506
• PubChem SID: 164289465
• PubChem CID: 4388855

CALCULATED PROPERTIES

• Acid pKa: 2.8569162
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0652317
• LogD (pH = 7.4): -0.963479
• Log P: 2.5258338
• Molar Refractivity: 71.7367 cm^3
• Polarizability: 26.862358 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.239

Product Information

• Purity: 95%