1H-1,2,3-benzotriazole-1-carboximidamide hydrochloride

• ChemBase ID: 161280
• Molecular Formular: C7H8ClN5
• Molecular Mass: 197.62492
• Monoisotopic Mass: 197.04682296
• SMILES: c1ccc2c(c1)nnn2C(=N)N.Cl
• Canonical SMILES: NC(=N)n1nnc2c1cccc2.Cl
• InChI: InChI=1S/C7H7N5.ClH/c8-7(9)12-6-4-2-1-3-5(6)10-11-12;/h1-4H,(H3,8,9);1H
• InChIKey: OHOQRFDQABFISW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,3-benzotriazole-1-carboximidamide hydrochloride
• IUPAC Traditional name: 1,2,3-benzotriazole-1-carboximidamide hydrochloride
• Synonyms: 1H-Benzotriazole-1-carboxamidine Monohydrochloride; 1H-Benzotriazole-1-carboxamidine Hydrochloride

Database IDs

• CAS Number: 19503-22-1
• PubChem SID: 162255415
• PubChem CID: 53434902

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9607849
• LogD (pH = 7.4): -1.0761659
• Log P: 0.41490725
• Molar Refractivity: 65.2141 cm^3
• Polarizability: 17.46929 Å^3
• Polar Surface Area: 80.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White SolidWhite Solid
• Melting Point: 263-265°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B206970

Reagent used in Guanidino transfers.