2-{[(2-chlorophenyl)methyl]amino}-5-nitrobenzoic acid

• ChemBase ID: 232100
• Molecular Formular: C14H11ClN2O4
• Molecular Mass: 306.70114
• Monoisotopic Mass: 306.04073452
• SMILES: [N+](=O)(c1cc(C(=O)O)c(NCc2c(Cl)cccc2)cc1)[O-]
• Canonical SMILES: OC(=O)c1cc(ccc1NCc1ccccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C14H11ClN2O4/c15-12-4-2-1-3-9(12)8-16-13-6-5-10(17(20)21)7-11(13)14(18)19/h1-7,16H,8H2,(H,18,19)
• InChIKey: DCERYSHTLDLALI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]amino}-5-nitrobenzoic acid
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]amino}-5-nitrobenzoic acid
• Synonyms: 2-(2-Chloro-benzylamino)-5-nitro-benzoic acid

Database IDs

• MDL Number: MFCD03988239
• PubChem SID: 164288010
• PubChem CID: 3713420

CALCULATED PROPERTIES

• Acid pKa: 4.16571
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6709187
• LogD (pH = 7.4): 0.9656166
• Log P: 4.022109
• Molar Refractivity: 80.2501 cm^3
• Polarizability: 29.048786 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.75

Product Information

• Purity: 95%