2-(cyclohexylamino)benzoic acid

• ChemBase ID: 4691
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C1CCCCC1Nc1ccccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1NC1CCCCC1
• InChI: InChI=1S/C13H17NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2,(H,15,16)
• InChIKey: JSXMFCCPQQJLCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohexylamino)benzoic acid
• IUPAC Traditional name: 2-(cyclohexylamino)benzoic acid
• Synonyms: 2-(cyclohexylamino)benzoic acid

Database IDs

• PubChem SID: 99443509; 160968123
• PubChem CID: 19826721

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1740677
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5696201
• LogD (pH = 7.4): 0.8596203
• Log P: 3.5528774
• Molar Refractivity: 64.5222 cm^3
• Polarizability: 24.111458 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.15
• LOG S: -3.02
• Solubility (Water): 2.11e-01 g/l

DETAILS

DrugBank - DB07038

Drug information: experimental