2-(1H-1,2,3-benzotriazol-1-yl)ethan-1-amine

• ChemBase ID: 306783
• Molecular Formular: C8H10N4
• Molecular Mass: 162.1918
• Monoisotopic Mass: 162.09054634
• SMILES: n1nc2c(n1CCN)cccc2
• Canonical SMILES: NCCn1nnc2c1cccc2
• InChI: InChI=1S/C8H10N4/c9-5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4H,5-6,9H2
• InChIKey: QDGNXLMOTQABAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3-benzotriazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-1-yl)ethanamine
• Synonyms: 2-(1H-1,2,3-benzotriazol-1-yl)ethanamine

Database IDs

• CAS Number: 26861-65-4
• MDL Number: MFCD06213713

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3719673
• LogD (pH = 7.4): -1.5435973
• Log P: 0.62797445
• Molar Refractivity: 57.2239 cm^3
• Polarizability: 18.912739 Å^3
• Polar Surface Area: 56.73 Å^2