1-ethyl-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 18392
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: n1c2c(n(c1)CC)ccc(c2)N
• Canonical SMILES: CCn1cnc2c1ccc(c2)N
• InChI: InChI=1S/C9H11N3/c1-2-12-6-11-8-5-7(10)3-4-9(8)12/h3-6H,2,10H2,1H3
• InChIKey: JVESLFWSVWNBQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 1-ethyl-1,3-benzodiazol-5-amine
• Synonyms: 1-Ethyl-1H-benzoimidazol-5-ylamine; 1-ethyl-1H-benzimidazol-5-amine

Database IDs

• CAS Number: 62874-34-4
• MDL Number: MFCD05856573
• PubChem SID: 160981699
• PubChem CID: 1507595

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.13729142
• LogD (pH = 7.4): 0.85232204
• Log P: 1.011062
• Molar Refractivity: 49.3142 cm^3
• Polarizability: 19.411018 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false