(5-methyl-1H-imidazol-4-yl)methanol hydrochloride

• ChemBase ID: 64309
• Molecular Formular: C5H9ClN2O
• Molecular Mass: 148.59076
• Monoisotopic Mass: 148.0403406
• SMILES: c1(c(nc[nH]1)C)CO.Cl
• Canonical SMILES: Cc1nc[nH]c1CO.Cl
• InChI: InChI=1S/C5H8N2O.ClH/c1-4-5(2-8)7-3-6-4;/h3,8H,2H2,1H3,(H,6,7);1H
• InChIKey: UBHDUFNPQJWPRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1H-imidazol-4-yl)methanol hydrochloride; (4-methyl-1H-imidazol-5-yl)methanol hydrochloride
• IUPAC Traditional name: (5-methyl-1H-imidazol-4-yl)methanol hydrochloride; (5-methyl-3H-imidazol-4-yl)methanol hydrochloride
• Synonyms: (4-Methyl-1H-imidazol-5-yl)methanol hydrochloride; 5-(Hydroxymethyl)-4-methyl-1H-imidazole hydrochloride; 4-Methyl-5-imidazolemethanol hydrochloride; 5-Hydroxymethyl-4-methylimidazole hydrochloride; (4-methyl-1H-imidazol-5-yl)methanol hydrochloride; 4-methyl-5-imidazolemethanol hydrochloride; (5-methyl-1H-imidazol-4-yl)methanol hydrochloride; 4-甲基-5-羟甲基咪唑 盐酸盐

Database IDs

• CAS Number: 38585-62-5
• EC Number: 254-021-7
• MDL Number: MFCD00012696; MFCD00040986
• PubChem SID: 162030048; 24853630
• PubChem CID: 3084707

CALCULATED PROPERTIES

• Acid pKa: 13.722291
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.565053
• LogD (pH = 7.4): -0.8958958
• Log P: -0.86120266
• Molar Refractivity: 30.2977 cm^3
• Polarizability: 11.383269 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C; 233 °C (dec.)(lit.)
• Hydrophobicity(logP): -0.848

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C5H8N2O · HCl

DETAILS

Sigma Aldrich - 227420

Packaging
25 g in glass bottle