4-(cyclopropylamino)-3-nitrobenzoic acid

• ChemBase ID: 234336
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: c1([N+](=O)[O-])c(NC2CC2)ccc(c1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1NC1CC1)C(=O)O
• InChI: InChI=1S/C10H10N2O4/c13-10(14)6-1-4-8(11-7-2-3-7)9(5-6)12(15)16/h1,4-5,7,11H,2-3H2,(H,13,14)
• InChIKey: IKTICLQCJRBVRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05270834
• PubChem SID: 164290246
• PubChem CID: 4992776

CALCULATED PROPERTIES

• Acid pKa: 4.355
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.98590475
• LogD (pH = 7.4): -0.7631219
• Log P: 2.1591556
• Molar Refractivity: 58.0439 cm^3
• Polarizability: 20.57146 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.463

Product Information

• Purity: 95%