(1-methyl-1H-imidazol-2-yl)(piperidin-4-yl)methanol

• ChemBase ID: 240990
• Molecular Formular: C10H17N3O
• Molecular Mass: 195.26148
• Monoisotopic Mass: 195.13716218
• SMILES: c1(n(ccn1)C)C(C1CCNCC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCNCC1
• InChI: InChI=1S/C10H17N3O/c1-13-7-6-12-10(13)9(14)8-2-4-11-5-3-8/h6-9,11,14H,2-5H2,1H3
• InChIKey: BJMLIKMTFQKDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-imidazol-2-yl)(piperidin-4-yl)methanol
• IUPAC Traditional name: (1-methylimidazol-2-yl)(piperidin-4-yl)methanol
• Synonyms: (1-methyl-1H-imidazol-2-yl)(piperidin-4-yl)methanol

Database IDs

• CAS Number: 912761-33-2
• MDL Number: MFCD08669772
• PubChem SID: 164296900
• PubChem CID: 44721319

CALCULATED PROPERTIES

• Acid pKa: 13.328969
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8832045
• LogD (pH = 7.4): -2.8570027
• Log P: -0.29941624
• Molar Refractivity: 54.7721 cm^3
• Polarizability: 21.367476 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): -1.04

Product Information

• Purity: 95%