(1-methyl-1H-1,2,3-benzotriazol-5-yl)methanamine hydrochloride

• ChemBase ID: 75952
• Molecular Formular: C8H11ClN4
• Molecular Mass: 198.65274
• Monoisotopic Mass: 198.06722405
• SMILES: n1(nnc2c1ccc(c2)CN)C.Cl
• Canonical SMILES: NCc1ccc2c(c1)nnn2C.Cl
• InChI: InChI=1S/C8H10N4.ClH/c1-12-8-3-2-6(5-9)4-7(8)10-11-12;/h2-4H,5,9H2,1H3;1H
• InChIKey: SECIJLYPZJIJNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-1,2,3-benzotriazol-5-yl)methanamine hydrochloride
• IUPAC Traditional name: (1-methyl-1,2,3-benzotriazol-5-yl)methanamine hydrochloride
• Synonyms: (1-Methyl-1H-benzotriazol-5-yl)methylamine hydrochloride; 5-(Aminomethyl)-1-methyl-1H-benzotriazole hydrochloride 90%

Database IDs

• MDL Number: MFCD15479085
• PubChem SID: 162040870
• PubChem CID: 51341928

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.405354
• LogD (pH = 7.4): -1.2727983
• Log P: 0.55072665
• Molar Refractivity: 57.7475 cm^3
• Polarizability: 18.908255 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive