2-(pyrrolidin-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 48479
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: c1(c(C(=O)O)cccn1)N1CCCC1
• Canonical SMILES: OC(=O)c1cccnc1N1CCCC1
• InChI: InChI=1S/C10H12N2O2/c13-10(14)8-4-3-5-11-9(8)12-6-1-2-7-12/h3-5H,1-2,6-7H2,(H,13,14)
• InChIKey: DTUSJCJZQJAPGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)pyridine-3-carboxylic acid
• Synonyms: 2-(pyrrolidin-1-yl)pyridine-3-carboxylic acid; 2-(pyrrolidin-1-yl)nicotinic acid; 2-(1-Pyrrolidinyl)nicotinic acid

Database IDs

• CAS Number: 690632-36-1
• MDL Number: MFCD05865128
• PubChem SID: 162053242
• PubChem CID: 2794739

CALCULATED PROPERTIES

• Acid pKa: 2.4452739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1460173
• LogD (pH = 7.4): -0.9762841
• Log P: -0.12128562
• Molar Refractivity: 53.4404 cm^3
• Polarizability: 19.559063 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.628

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%