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

• ChemBase ID: 53795
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: n1[nH]c2c(n1)cc(cc2)N
• Canonical SMILES: Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C6H6N4/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,7H2,(H,8,9,10)
• InChIKey: XSFHICWNEBCMNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,3-benzotriazol-5-amine
• IUPAC Traditional name: 1H-1,2,3-benzotriazol-5-amine
• Synonyms: 5-Aminobenzotriazole; 1H-Benzotriazol-5-amine; 5-Amino-1H-benzotriazole; 1H-Benzotriazol-5-ylamine; 5-Amino-1H-benzotriazole; 1H-Benzotriazol-5-ylamine hydrochloride; 1H-1,2,3-benzotriazol-5-amine; 5-氨基苯并三唑

Database IDs

• CAS Number: 3325-11-9
• MDL Number: MFCD00047209
• Beilstein Number: 121262
• PubChem SID: 162058558
• PubChem CID: 76844

CALCULATED PROPERTIES

• Acid pKa: 9.432485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.471489
• LogD (pH = 7.4): 0.46843308
• Log P: 0.47235623
• Molar Refractivity: 38.7585 cm^3
• Polarizability: 14.900304 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C; 157-162°C
• Hydrophobicity(logP): 0.811

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

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