[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methanol

• ChemBase ID: 271424
• Molecular Formular: C9H12ClN3O
• Molecular Mass: 213.66408
• Monoisotopic Mass: 213.0668897
• SMILES: c1(N2C(CO)CCC2)cc(ncn1)Cl
• Canonical SMILES: OCC1CCCN1c1ncnc(c1)Cl
• InChI: InChI=1S/C9H12ClN3O/c10-8-4-9(12-6-11-8)13-3-1-2-7(13)5-14/h4,6-7,14H,1-3,5H2
• InChIKey: PQHHCVNVKFWVLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methanol
• Synonyms: [1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methanol

Database IDs

• MDL Number: MFCD14661080
• PubChem SID: 164327334
• PubChem CID: 54592643

CALCULATED PROPERTIES

• Acid pKa: 15.0967655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3510762
• LogD (pH = 7.4): 1.3519106
• Log P: 1.3519212
• Molar Refractivity: 56.834 cm^3
• Polarizability: 20.767641 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.74

Product Information

• Purity: 95%