2-[cyclopentyl(methyl)amino]pyridine-4-carboxylic acid

• ChemBase ID: 285179
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1(N(C2CCCC2)C)cc(C(=O)O)ccn1
• Canonical SMILES: CN(c1nccc(c1)C(=O)O)C1CCCC1
• InChI: InChI=1S/C12H16N2O2/c1-14(10-4-2-3-5-10)11-8-9(12(15)16)6-7-13-11/h6-8,10H,2-5H2,1H3,(H,15,16)
• InChIKey: ISJIJBHDNQFRTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[cyclopentyl(methyl)amino]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[cyclopentyl(methyl)amino]pyridine-4-carboxylic acid
• Synonyms: 2-[cyclopentyl(methyl)amino]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11618576
• PubChem SID: 180670710
• PubChem CID: 43213391

CALCULATED PROPERTIES

• Acid pKa: 0.89175975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77154684
• LogD (pH = 7.4): 0.3823532
• Log P: 0.7797627
• Molar Refractivity: 62.3126 cm^3
• Polarizability: 23.227139 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.986

Product Information

• Purity: 95%