1-(6-chloropyridin-2-yl)pyrrolidin-3-ol

• ChemBase ID: 48678
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: N1(c2nc(Cl)ccc2)CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1cccc(n1)Cl
• InChI: InChI=1S/C9H11ClN2O/c10-8-2-1-3-9(11-8)12-5-4-7(13)6-12/h1-3,7,13H,4-6H2
• InChIKey: LPHWEYJVBHTFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridin-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(6-chloropyridin-2-yl)pyrrolidin-3-ol
• Synonyms: 1-(6-Chloro-2-pyridinyl)-3-pyrrolidinol

Database IDs

• MDL Number: MFCD13561952
• PubChem SID: 162053441
• PubChem CID: 53408192

CALCULATED PROPERTIES

• Acid pKa: 14.829906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5399739
• LogD (pH = 7.4): 1.5403911
• Log P: 1.5403965
• Molar Refractivity: 53.3682 cm^3
• Polarizability: 19.786503 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false