2-(1H-imidazol-1-yl)ethan-1-amine

• ChemBase ID: 17622
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: n1(CCN)ccnc1
• Canonical SMILES: NCCn1cncc1
• InChI: InChI=1S/C5H9N3/c6-1-3-8-4-2-7-5-8/h2,4-5H,1,3,6H2
• InChIKey: YCIRHAGYEUJTFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(imidazol-1-yl)ethanamine; β-aminoethylimidazole
• Synonyms: 2-Imidazol-1-yl-ethylamine; [2-(1H-imidazol-1-yl)ethyl]amine dihydrochloride; 2-(1H-imidazol-1-yl)ethanamine; 1h-imidazole-1-ethanamine; 2-imidazol-1-ylethanamine

Database IDs

• CAS Number: 1402446; 5739-10-6; 93668-43-0
• MDL Number: MFCD03093042
• PubChem SID: 160980929
• PubChem CID: 430667

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.25303
• LogD (pH = 7.4): -3.0010245
• Log P: -0.71853197
• Molar Refractivity: 31.8593 cm^3
• Polarizability: 12.268504 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.884
• Hydrophobicity(logP): -0.766

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Salt Data: 2 HCl