1H-imidazol-5-ylmethanol hydrochloride

• ChemBase ID: 64093
• Molecular Formular: C4H7ClN2O
• Molecular Mass: 134.56418
• Monoisotopic Mass: 134.02469053
• SMILES: [nH]1cc(nc1)CO.Cl
• Canonical SMILES: OCc1c[nH]cn1.Cl
• InChI: InChI=1S/C4H6N2O.ClH/c7-2-4-1-5-3-6-4;/h1,3,7H,2H2,(H,5,6);1H
• InChIKey: WFNASTYGEKUMIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazol-5-ylmethanol hydrochloride; (1H-imidazol-4-yl)methanol hydrochloride; 1H-imidazol-4-ylmethanol hydrochloride
• IUPAC Traditional name: 3H-imidazol-4-ylmethanol hydrochloride; 4-(hydroxymethyl)imidazole hydrochloride; imidazole-4-methanol hydrochloride
• Synonyms: 4-Imidazolemethanol hydrochloride; 4-Imidazolemethanol hydrochloride; 4-HYDROXYMETHYLIMIDAZOLE; 4-(Hydroxymethyl)imidazole hydrochloride; 1H-imidazol-5-ylmethanol hydrochloride; 4-Imidazolemethanol hydrochloride; 4-Hydroxymethylimidazole hydrochloride; 4-Imidazolemethanol, Hydrochloride; 1H-Imidazole-4-methanol Monohydrochloride; 1H-Imidazol-5-ylmethanol Hydrochloride; 4-(Hydroxymethyl)imidazole, Hydrochloride; 4-(Hydroxymethyl)imidazole hydrochloride; (1H-Imidazol-4-yl)methanol hydrochloride; (1H-imidazol-5-yl)methanol hydrochloride; 5-(Hydroxymethyl)-1H-imidazole hydrochloride; 4-(Hydroxymethyl)-1H-imidazole hydrochloride 98+%; 4-(羟基甲基)咪唑 盐酸盐; 4-羟甲基咪唑 盐酸盐

Database IDs

• CAS Number: 32673-41-9
• EC Number: 251-150-0
• MDL Number: MFCD00012697
• Beilstein Number: 3562041
• PubChem SID: 162029832; 24853153; 24278462
• PubChem CID: 122926

CALCULATED PROPERTIES

• Acid pKa: 12.725339
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.34526
• LogD (pH = 7.4): -0.8466268
• Log P: -0.8311021
• Molar Refractivity: 25.3065 cm^3
• Polarizability: 9.626726 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: off-white to yellow crystalline
• Melting Point: 108-111 °C(lit.); 108-111°C; 108-111°C; 110 - 111°C
• Hydrophobicity(logP): -1.067

Safety Information

• Storage Warning: Hygroscopic; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4H6N2O · HCl

DETAILS

MP Biomedicals - 02105575

Hydrochloride
Off-white to yellow crystals

Sigma Aldrich - 219908

Application
Synthesis of imidazole-containing peptidomimetic inhibitors.1
Packaging
1, 5 g in glass bottle