5-[(2,3-dimethylphenyl)methyl]-1H-imidazole hydrate hydrochloride

• ChemBase ID: 157614
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: Cc1cccc(c1C)Cc1cnc[nH]1.O.Cl
• Canonical SMILES: Cc1cccc(c1C)Cc1cnc[nH]1.O.Cl
• InChI: InChI=1S/C12H14N2.ClH.H2O/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12;;/h3-5,7-8H,6H2,1-2H3,(H,13,14);1H;1H2
• InChIKey: IQBSKEIWIRTMOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,3-dimethylphenyl)methyl]-1H-imidazole hydrate hydrochloride
• IUPAC Traditional name: detomidine hydrate hydrochloride
• Synonyms: 5-[(2,3-Dimethylphenyl)methyl]-1H-imidazole hydrochloride monohydrate; Detomidine hydrochloride monohydrate

Database IDs

• CAS Number: 90038-00-9
• MDL Number: MFCD18783094
• PubChem SID: 162251751
• PubChem CID: 177225

CALCULATED PROPERTIES

• Acid pKa: 13.261832
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1741703
• LogD (pH = 7.4): 2.6033428
• Log P: 2.7375062
• Molar Refractivity: 58.8639 cm^3
• Polarizability: 22.046822 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C12H14N2 · HCl · H2O

DETAILS

Sigma Aldrich - 32465

Legal Information
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