4-[cyclohexyl(methyl)amino]-3-nitrobenzoic acid

• ChemBase ID: 48275
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: c1([N+](=O)[O-])c(N(C2CCCCC2)C)ccc(c1)C(=O)O
• Canonical SMILES: CN(c1ccc(cc1[N+](=O)[O-])C(=O)O)C1CCCCC1
• InChI: InChI=1S/C14H18N2O4/c1-15(11-5-3-2-4-6-11)12-8-7-10(14(17)18)9-13(12)16(19)20/h7-9,11H,2-6H2,1H3,(H,17,18)
• InChIKey: VSPIHBDRJRMTKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[cyclohexyl(methyl)amino]-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[cyclohexyl(methyl)amino]-3-nitrobenzoic acid
• Synonyms: 4-[Cyclohexyl(methyl)amino]-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD02111684
• PubChem SID: 162053038
• PubChem CID: 24075694

CALCULATED PROPERTIES

• Acid pKa: 4.3436403
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.294109
• LogD (pH = 7.4): 0.54717773
• Log P: 3.4781272
• Molar Refractivity: 76.0817 cm^3
• Polarizability: 27.870539 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false