2-(3-hydroxypyrrolidin-1-yl)pyridine-4-carboxylic acid

• ChemBase ID: 48457
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: N1(c2cc(C(=O)O)ccn2)CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C10H12N2O3/c13-8-2-4-12(6-8)9-5-7(10(14)15)1-3-11-9/h1,3,5,8,13H,2,4,6H2,(H,14,15)
• InChIKey: JIORJCFEZPQYLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypyrrolidin-1-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(3-hydroxypyrrolidin-1-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(3-Hydroxy-1-pyrrolidinyl)isonicotinic acid

Database IDs

• CAS Number: 654663-49-7
• MDL Number: MFCD13178170
• PubChem SID: 162053220
• PubChem CID: 53408732

CALCULATED PROPERTIES

• Acid pKa: 0.8926912
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3237532
• LogD (pH = 7.4): -1.7286427
• Log P: -1.3150239
• Molar Refractivity: 54.7583 cm^3
• Polarizability: 20.222698 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false