4-{[(2-chlorophenyl)methyl]amino}-3-nitrobenzoic acid

• ChemBase ID: 232120
• Molecular Formular: C14H11ClN2O4
• Molecular Mass: 306.70114
• Monoisotopic Mass: 306.04073452
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1NCc1c(Cl)cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1NCc1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C14H11ClN2O4/c15-11-4-2-1-3-10(11)8-16-12-6-5-9(14(18)19)7-13(12)17(20)21/h1-7,16H,8H2,(H,18,19)
• InChIKey: XTCRJJGPZZPVHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-chlorophenyl)methyl]amino}-3-nitrobenzoic acid
• IUPAC Traditional name: 4-{[(2-chlorophenyl)methyl]amino}-3-nitrobenzoic acid
• Synonyms: 4-(2-Chloro-benzylamino)-3-nitro-benzoic acid

Database IDs

• MDL Number: MFCD03988208
• PubChem SID: 164288030
• PubChem CID: 3862074

CALCULATED PROPERTIES

• Acid pKa: 4.353272
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8472528
• LogD (pH = 7.4): 1.098532
• Log P: 4.022109
• Molar Refractivity: 80.2501 cm^3
• Polarizability: 29.049591 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.27

Product Information

• Purity: 95%