2,1,3-benzothiadiazol-4-ylmethanamine hydrochloride

• ChemBase ID: 90336
• Molecular Formular: C7H8ClN3S
• Molecular Mass: 201.67652
• Monoisotopic Mass: 201.01274595
• SMILES: n1c2cccc(c2ns1)CN.Cl
• Canonical SMILES: NCc1cccc2c1nsn2.Cl
• InChI: InChI=1S/C7H7N3S.ClH/c8-4-5-2-1-3-6-7(5)10-11-9-6;/h1-3H,4,8H2;1H
• InChIKey: LULBYGUOYLBVFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzothiadiazol-4-ylmethanamine hydrochloride
• IUPAC Traditional name: 2,1,3-benzothiadiazol-4-ylmethanamine hydrochloride
• Synonyms: (2,1,3-Benzothiadiazol-4-yl)methylamine hydrochloride; 4-(Aminomethyl)-2,1,3-benzothiadiazole hydrochloride 97%

Database IDs

• CAS Number: 830330-21-7
• MDL Number: MFCD06411538
• PubChem SID: 162077153
• PubChem CID: 2795208

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.736998
• LogD (pH = 7.4): -0.7370041
• Log P: 1.2426434
• Molar Refractivity: 45.0138 cm^3
• Polarizability: 18.155735 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223-227°C

Safety Information

• Storage Warning: Irritant