1-methyl-1H-imidazole-2-carboximidamide hydrochloride

• ChemBase ID: 63571
• Molecular Formular: C5H9ClN4
• Molecular Mass: 160.60476
• Monoisotopic Mass: 160.05157399
• SMILES: C(=N)(N)c1nccn1C.Cl
• Canonical SMILES: NC(=N)c1nccn1C.Cl
• InChI: InChI=1S/C5H8N4.ClH/c1-9-3-2-8-5(9)4(6)7;/h2-3H,1H3,(H3,6,7);1H
• InChIKey: WJQAKFRHCZWOKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazole-2-carboximidamide hydrochloride
• IUPAC Traditional name: 1-methylimidazole-2-carboximidamide hydrochloride
• Synonyms: 1-Methyl-1H-imidazole-2-amidine hydrochloride

Database IDs

• CAS Number: 212558-23-1
• MDL Number: MFCD09952683
• PubChem SID: 162029310
• PubChem CID: 57415861

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0267813
• LogD (pH = 7.4): -2.5372224
• Log P: -0.6235348
• Molar Refractivity: 45.0592 cm^3
• Polarizability: 12.61908 Å^3
• Polar Surface Area: 67.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%