2-[cyclohexyl(methyl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 41987
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: c1(c(C(=O)O)cccn1)N(C1CCCCC1)C
• Canonical SMILES: CN(c1ncccc1C(=O)O)C1CCCCC1
• InChI: InChI=1S/C13H18N2O2/c1-15(10-6-3-2-4-7-10)12-11(13(16)17)8-5-9-14-12/h5,8-10H,2-4,6-7H2,1H3,(H,16,17)
• InChIKey: NBWYSKBYIIBKEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[cyclohexyl(methyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[cyclohexyl(methyl)amino]pyridine-3-carboxylic acid
• Synonyms: 2-[Cyclohexyl(methyl)amino]nicotinic acid

Database IDs

• MDL Number: MFCD08056648
• PubChem SID: 162046750
• PubChem CID: 18526025

CALCULATED PROPERTIES

• Acid pKa: 2.4453065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2474552
• LogD (pH = 7.4): 0.41723463
• Log P: 1.2721835
• Molar Refractivity: 66.9136 cm^3
• Polarizability: 25.06493 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 92 °C; 91.5-92.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%