4-(cyclohexylamino)-3-nitrobenzoic acid

• ChemBase ID: 49736
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: c1([N+](=O)[O-])c(NC2CCCCC2)ccc(c1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1NC1CCCCC1)C(=O)O
• InChI: InChI=1S/C13H16N2O4/c16-13(17)9-6-7-11(12(8-9)15(18)19)14-10-4-2-1-3-5-10/h6-8,10,14H,1-5H2,(H,16,17)
• InChIKey: FURGMJHUORLUHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclohexylamino)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(cyclohexylamino)-3-nitrobenzoic acid
• Synonyms: 4-(Cyclohexylamino)-3-nitrobenzoic acid

Database IDs

• CAS Number: 333340-82-2
• MDL Number: MFCD01156576
• PubChem SID: 162054499
• PubChem CID: 3118066

CALCULATED PROPERTIES

• Acid pKa: 4.355003
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1477704
• LogD (pH = 7.4): 0.44064364
• Log P: 3.4928615
• Molar Refractivity: 70.8427 cm^3
• Polarizability: 26.042465 Å^3
• Polar Surface Area: 92.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false