5-(3-aminopropyl)-1H-imidazol-2-amine

• ChemBase ID: 798548
• Molecular Formular: C6H12N4
• Molecular Mass: 140.18628
• Monoisotopic Mass: 140.1061964
• SMILES: [nH]1c(ncc1CCCN)N
• Canonical SMILES: NCCCc1cnc([nH]1)N
• InChI: InChI=1S/C6H12N4/c7-3-1-2-5-4-9-6(8)10-5/h4H,1-3,7H2,(H3,8,9,10)
• InChIKey: UEEYLEBZWQYELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 202391-71-7

CALCULATED PROPERTIES

• Acid pKa: 13.973914
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.760534
• LogD (pH = 7.4): -4.2079773
• Log P: -0.6668082
• Molar Refractivity: 41.0474 cm^3
• Polarizability: 15.254358 Å^3
• Polar Surface Area: 80.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%