[1-(6-chloropyrimidin-4-yl)piperidin-3-yl]methanol

• ChemBase ID: 271251
• Molecular Formular: C10H14ClN3O
• Molecular Mass: 227.69066
• Monoisotopic Mass: 227.08253976
• SMILES: c1(N2CC(CO)CCC2)cc(ncn1)Cl
• Canonical SMILES: OCC1CCCN(C1)c1ncnc(c1)Cl
• InChI: InChI=1S/C10H14ClN3O/c11-9-4-10(13-7-12-9)14-3-1-2-8(5-14)6-15/h4,7-8,15H,1-3,5-6H2
• InChIKey: CLJDKIXEIMTDNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(6-chloropyrimidin-4-yl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(6-chloropyrimidin-4-yl)piperidin-3-yl]methanol
• Synonyms: [1-(6-chloropyrimidin-4-yl)piperidin-3-yl]methanol

Database IDs

• MDL Number: MFCD09607839
• PubChem SID: 164327161
• PubChem CID: 22309478

CALCULATED PROPERTIES

• Acid pKa: 15.430691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3957261
• LogD (pH = 7.4): 1.3966638
• Log P: 1.3966758
• Molar Refractivity: 61.774 cm^3
• Polarizability: 22.596209 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 0.545

Product Information

• Purity: 95%