5-(2-aminoethyl)-1H-imidazol-2-amine

• ChemBase ID: 798608
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: [nH]1c(ncc1CCN)N
• Canonical SMILES: NCCc1cnc([nH]1)N
• InChI: InChI=1S/C5H10N4/c6-2-1-4-3-8-5(7)9-4/h3H,1-2,6H2,(H3,7,8,9)
• InChIKey: PDWGQCUSLDPUFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-aminoethyl)-1H-imidazol-2-amine; 4-(2-aminoethyl)-1H-imidazol-2-amine
• IUPAC Traditional name: 4-(2-aminoethyl)-3H-imidazol-2-amine; 4-(2-aminoethyl)-1H-imidazol-2-amine
• Synonyms: 5-(2-aminoethyl)-1h-imidazol-2-amine; 4-(2-aminoethyl)-1H-imidazol-2-amine

Database IDs

• CAS Number: 39050-13-0

CALCULATED PROPERTIES

• Acid pKa: 14.987112
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.31346
• LogD (pH = 7.4): -3.888526
• Log P: -0.8456471
• Molar Refractivity: 35.8371 cm^3
• Polarizability: 13.418505 Å^3
• Polar Surface Area: 80.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%