1-methyl-1H-1,2,3-benzotriazol-5-amine

• ChemBase ID: 54657
• Molecular Formular: C7H8N4
• Molecular Mass: 148.16522
• Monoisotopic Mass: 148.07489628
• SMILES: n1nc2c(n1C)ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C7H8N4/c1-11-7-3-2-5(8)4-6(7)9-10-11/h2-4H,8H2,1H3
• InChIKey: QSESSKWYDOHYAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,2,3-benzotriazol-5-amine
• IUPAC Traditional name: 1-methyl-1,2,3-benzotriazol-5-amine
• Synonyms: 1-Methyl-1H-1,2,3-benzotriazol-5-amine

Database IDs

• CAS Number: 27799-83-3
• MDL Number: MFCD18651767
• PubChem SID: 162059420
• PubChem CID: 226197

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5951974
• LogD (pH = 7.4): 0.5960218
• Log P: 0.59603226
• Molar Refractivity: 53.9745 cm^3
• Polarizability: 16.663036 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184 °C; 182-184°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%