1-(6-chloropyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 48347
• Molecular Formular: C8H10ClN3O
• Molecular Mass: 199.6375
• Monoisotopic Mass: 199.05123964
• SMILES: N1(c2cc(ncn2)Cl)CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ncnc(c1)Cl
• InChI: InChI=1S/C8H10ClN3O/c9-7-3-8(11-5-10-7)12-2-1-6(13)4-12/h3,5-6,13H,1-2,4H2
• InChIKey: LKGMLJYQCXYCRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(6-chloropyrimidin-4-yl)pyrrolidin-3-ol
• Synonyms: 1-(6-Chloro-4-pyrimidinyl)-3-pyrrolidinol

Database IDs

• MDL Number: MFCD09879092
• PubChem SID: 162053110
• PubChem CID: 45787769

CALCULATED PROPERTIES

• Acid pKa: 14.829905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8336563
• LogD (pH = 7.4): 0.83454716
• Log P: 0.83455855
• Molar Refractivity: 52.1894 cm^3
• Polarizability: 18.942106 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false