2-(cyclopentylamino)pyridine-4-carboxylic acid

• ChemBase ID: 49559
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: C(=O)(c1cc(ncc1)NC1CCCC1)O
• Canonical SMILES: OC(=O)c1ccnc(c1)NC1CCCC1
• InChI: InChI=1S/C11H14N2O2/c14-11(15)8-5-6-12-10(7-8)13-9-3-1-2-4-9/h5-7,9H,1-4H2,(H,12,13)(H,14,15)
• InChIKey: NNHLQOZJRIRQQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentylamino)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(cyclopentylamino)pyridine-4-carboxylic acid
• Synonyms: 2-(Cyclopentylamino)isonicotinic acid; 2-(cyclopentylamino)pyridine-4-carboxylic acid

Database IDs

• CAS Number: 1019127-19-5
• MDL Number: MFCD11132015
• PubChem SID: 162054322
• PubChem CID: 28400047

CALCULATED PROPERTIES

• Acid pKa: 0.8869415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1300673
• LogD (pH = 7.4): -0.1754056
• Log P: 0.13586262
• Molar Refractivity: 58.0778 cm^3
• Polarizability: 21.392277 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 296 - 298°C
• Hydrophobicity(logP): 2.796

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%