4,5-dihydro-1H-imidazol-2-amine hydroiodide

• ChemBase ID: 16505
• Molecular Formular: C3H8IN3
• Molecular Mass: 213.02019
• Monoisotopic Mass: 212.97629527
• SMILES: C1(=NCCN1)N.I
• Canonical SMILES: NC1=NCCN1.I
• InChI: InChI=1S/C3H7N3.HI/c4-3-5-1-2-6-3;/h1-2H2,(H3,4,5,6);1H
• InChIKey: NRKTUPLYOCIVPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydro-1H-imidazol-2-amine hydroiodide
• IUPAC Traditional name: 4,5-dihydro-1H-imidazol-2-amine hydroiodide
• Synonyms: 4,5-Dihydro-1H-imidazol-2-ylamine hydroiodide

Database IDs

• MDL Number: MFCD09997549
• PubChem SID: 160979812
• PubChem CID: 12413796

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3224692
• LogD (pH = 7.4): -3.317156
• Log P: -0.9070785
• Molar Refractivity: 23.1462 cm^3
• Polarizability: 8.550179 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false