1H-imidazol-2-ylmethanamine dihydrochloride

• ChemBase ID: 52856
• Molecular Formular: C4H9Cl2N3
• Molecular Mass: 170.04036
• Monoisotopic Mass: 169.01735266
• SMILES: n1c([nH]cc1)CN.Cl.Cl
• Canonical SMILES: NCc1ncc[nH]1.Cl.Cl
• InChI: InChI=1S/C4H7N3.2ClH/c5-3-4-6-1-2-7-4;;/h1-2H,3,5H2,(H,6,7);2*1H
• InChIKey: KYUDBQDDNKPSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazol-2-ylmethanamine dihydrochloride; (1H-imidazol-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: 1H-imidazol-2-ylmethanamine dihydrochloride
• Synonyms: 2-Aminomethyl-1H-imidazole dihydrochloride; (1H-Imidazol-2-yl)methylamine dihydrochloride; 2-(Aminomethyl)-1H-imidazole dihydrochloride 95%; 2-(Aminomethyl)imidazole dihydrochloride; 1H-imidazol-2-ylmethanamine dihydrochloride

Database IDs

• CAS Number: 22600-77-7
• MDL Number: MFCD06738779
• PubChem SID: 162057619
• PubChem CID: 12417863

CALCULATED PROPERTIES

• Acid pKa: 12.628644
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.381472
• LogD (pH = 7.4): -1.754192
• Log P: -0.9462893
• Molar Refractivity: 26.8132 cm^3
• Polarizability: 10.506741 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234-241 °C; 238(dec.)°C
• Hydrophobicity(logP): -1.077

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4H7N3 · 2HCl

DETAILS

Sigma Aldrich - 738840

包装
1 g in glass bottle