2-methyl-6-(piperidin-3-yl)pyrimidin-4-ol dihydrochloride

• ChemBase ID: 62412
• Molecular Formular: C10H17Cl2N3O
• Molecular Mass: 266.16748
• Monoisotopic Mass: 265.07486754
• SMILES: n1c(cc(nc1C)C1CNCCC1)O.Cl.Cl
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C10H15N3O.2ClH/c1-7-12-9(5-10(14)13-7)8-3-2-4-11-6-8;;/h5,8,11H,2-4,6H2,1H3,(H,12,13,14);2*1H
• InChIKey: HSYNLMSYDPZXMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(piperidin-3-yl)pyrimidin-4-ol dihydrochloride
• IUPAC Traditional name: 2-methyl-6-(piperidin-3-yl)pyrimidin-4-ol dihydrochloride
• Synonyms: 2-Methyl-6-(3-piperidinyl)-4-pyrimidinol dihydrochloride; 2-Methyl-6-piperidin-3-yl-pyrimidin-4-ol dihydrochloride

Database IDs

• MDL Number: MFCD16621920
• PubChem SID: 162028151
• PubChem CID: 53398817

CALCULATED PROPERTIES

• Acid pKa: 12.701202
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.033584
• LogD (pH = 7.4): -0.9280489
• Log P: 1.2645444
• Molar Refractivity: 54.5102 cm^3
• Polarizability: 20.839165 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H17Cl2N3O

DETAILS

Sigma Aldrich - CBR00680

Other Notes
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Legal Information
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