1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-ol

• ChemBase ID: 44591
• Molecular Formular: C10H14ClN3O
• Molecular Mass: 227.69066
• Monoisotopic Mass: 227.08253976
• SMILES: c1(nc(nc(c1)Cl)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1cc(Cl)nc(n1)C
• InChI: InChI=1S/C10H14ClN3O/c1-7-12-9(11)6-10(13-7)14-4-2-8(15)3-5-14/h6,8,15H,2-5H2,1H3
• InChIKey: RHOOAXSEXGGPIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-ol
• Synonyms: 1-(6-Chloro-2-methyl-4-pyrimidinyl)-4-piperidinol; 1-(6-Chloro-2-methylpyrimidin-4-yl)-4-hydroxypiperidine

Database IDs

• MDL Number: MFCD09865027
• PubChem SID: 162049354
• PubChem CID: 42544325

CALCULATED PROPERTIES

• Acid pKa: 15.177715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5706912
• LogD (pH = 7.4): 1.5822906
• Log P: 1.5824406
• Molar Refractivity: 61.6792 cm^3
• Polarizability: 22.522884 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154 °C; 152-154°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%