1H-1,2,3-benzotriazol-4-amine

• ChemBase ID: 45094
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: n1nc2c([nH]1)cccc2N
• Canonical SMILES: Nc1cccc2c1nn[nH]2
• InChI: InChI=1S/C6H6N4/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2,(H,8,9,10)
• InChIKey: ZDWPBMJZDNXTPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,3-benzotriazol-4-amine
• IUPAC Traditional name: 1H-1,2,3-benzotriazol-4-amine
• Synonyms: 1H-1,2,3-Benzotriazol-4-amine

Database IDs

• CAS Number: 18076-61-4
• MDL Number: MFCD00962622
• PubChem SID: 162049857
• PubChem CID: 87446

CALCULATED PROPERTIES

• Acid pKa: 9.445924
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4722519
• LogD (pH = 7.4): 0.46856135
• Log P: 0.47235623
• Molar Refractivity: 38.7585 cm^3
• Polarizability: 14.902754 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150 °C; 148-150°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%