3-(1H-imidazol-1-yl)propanimidamide dihydrochloride

• ChemBase ID: 264048
• Molecular Formular: C6H12Cl2N4
• Molecular Mass: 211.09228
• Monoisotopic Mass: 210.04390176
• SMILES: n1cn(cc1)CCC(=N)N.Cl.Cl
• Canonical SMILES: NC(=N)CCn1cncc1.Cl.Cl
• InChI: InChI=1S/C6H10N4.2ClH/c7-6(8)1-3-10-4-2-9-5-10;;/h2,4-5H,1,3H2,(H3,7,8);2*1H
• InChIKey: UKHMLAYKXDUAAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)propanimidamide dihydrochloride
• IUPAC Traditional name: 3-(imidazol-1-yl)propanimidamide dihydrochloride
• Synonyms: 3-(1H-imidazol-1-yl)propanimidamide dihydrochloride

Database IDs

• MDL Number: MFCD09260724
• PubChem SID: 164319958
• PubChem CID: 42614736

CALCULATED PROPERTIES

• Polar Surface Area: 67.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8912134
• LogD (pH = 7.4): -3.426016
• Log P: -0.9436665
• Molar Refractivity: 49.1098 cm^3
• Polarizability: 14.458187 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.197

Product Information

• Purity: 95%