2-(1H-1,3-benzodiazol-1-yl)ethanimidamide dihydrochloride

• ChemBase ID: 285469
• Molecular Formular: C9H12Cl2N4
• Molecular Mass: 247.12438
• Monoisotopic Mass: 246.04390176
• SMILES: n1(cnc2c1cccc2)CC(=N)N.Cl.Cl
• Canonical SMILES: NC(=N)Cn1cnc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C9H10N4.2ClH/c10-9(11)5-13-6-12-7-3-1-2-4-8(7)13;;/h1-4,6H,5H2,(H3,10,11);2*1H
• InChIKey: YPIIXFIONAXYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)ethanimidamide dihydrochloride
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)ethanimidamide dihydrochloride
• Synonyms: 2-(1H-1,3-benzodiazol-1-yl)ethanimidamide dihydrochloride

Database IDs

• MDL Number: MFCD20731264
• PubChem SID: 180671000
• PubChem CID: 56828172

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4370604
• LogD (pH = 7.4): -2.14469
• Log P: 0.22404894
• Molar Refractivity: 60.3661 cm^3
• Polarizability: 20.203117 Å^3
• Polar Surface Area: 67.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 0.155

Product Information

• Purity: 95%