(1H-imidazol-4-yl)(piperidin-4-yl)methanol dihydrochloride

• ChemBase ID: 806505
• Molecular Formular: C9H17Cl2N3O
• Molecular Mass: 254.15678
• Monoisotopic Mass: 253.07486754
• SMILES: Cl.Cl.C(O)(C1CCNCC1)c1nc[nH]c1
• Canonical SMILES: OC(c1nc[nH]c1)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C9H15N3O.2ClH/c13-9(8-5-11-6-12-8)7-1-3-10-4-2-7;;/h5-7,9-10,13H,1-4H2,(H,11,12);2*1H
• InChIKey: XIBHFMRXGAVDEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-imidazol-4-yl)(piperidin-4-yl)methanol dihydrochloride
• IUPAC Traditional name: 1H-imidazol-4-yl(piperidin-4-yl)methanol dihydrochloride
• Synonyms: (1H-IMIDAZOL-4-YL)(PIPERIDIN-4-YL)METHANOL DIHYDROCHLORIDE

Database IDs

• CAS Number: 639089-40-0

CALCULATED PROPERTIES

• Acid pKa: 12.6344795
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.208771
• LogD (pH = 7.4): -3.0774765
• Log P: -0.51478684
• Molar Refractivity: 50.0262 cm^3
• Polarizability: 19.607626 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%