1-(4-chloropyrimidin-2-yl)pyrrolidin-3-ol

• ChemBase ID: 804103
• Molecular Formular: C8H10ClN3O
• Molecular Mass: 199.6375
• Monoisotopic Mass: 199.05123964
• SMILES: N1(CC(CC1)O)c1nc(ccn1)Cl
• Canonical SMILES: OC1CCN(C1)c1nccc(n1)Cl
• InChI: InChI=1S/C8H10ClN3O/c9-7-1-3-10-8(11-7)12-4-2-6(13)5-12/h1,3,6,13H,2,4-5H2
• InChIKey: JNEIOMYUNLFYCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloropyrimidin-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(4-chloropyrimidin-2-yl)pyrrolidin-3-ol
• Synonyms: 1-(4-CHLOROPYRIMIDIN-2-YL)PYRROLIDIN-3-OL

CALCULATED PROPERTIES

• Acid pKa: 14.827072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.917479
• LogD (pH = 7.4): 0.91886926
• Log P: 0.918887
• Molar Refractivity: 51.8219 cm^3
• Polarizability: 18.945745 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%