cyclopropylbis(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase ID: 276442
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: C(c1n(ccn1)C)(c1n(ccn1)C)(C1CC1)O
• Canonical SMILES: Cn1ccnc1C(c1nccn1C)(C1CC1)O
• InChI: InChI=1S/C12H16N4O/c1-15-7-5-13-10(15)12(17,9-3-4-9)11-14-6-8-16(11)2/h5-9,17H,3-4H2,1-2H3
• InChIKey: IWBXBHJDCPKYNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382189
• PubChem SID: 164332352
• PubChem CID: 54594189

CALCULATED PROPERTIES

• Acid pKa: 11.558149
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.043567292
• LogD (pH = 7.4): 0.5121886
• Log P: 0.5212645
• Molar Refractivity: 63.8467 cm^3
• Polarizability: 24.335894 Å^3
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): -1.015

Product Information

• Purity: 95%