2,1,3-benzothiadiazol-4-ylmethanamine

• ChemBase ID: 287695
• Molecular Formular: C7H7N3S
• Molecular Mass: 165.21558
• Monoisotopic Mass: 165.03606824
• SMILES: NCc1cccc2nsnc12
• Canonical SMILES: NCc1cccc2c1nsn2
• InChI: InChI=1S/C7H7N3S/c8-4-5-2-1-3-6-7(5)10-11-9-6/h1-3H,4,8H2
• InChIKey: HMEXAOROCQLCJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzothiadiazol-4-ylmethanamine
• IUPAC Traditional name: 2,1,3-benzothiadiazol-4-ylmethanamine
• Synonyms: Benzo[c][1,2,5]thiadiazol-4-ylmethanamine

Database IDs

• CAS Number: 82382-52-3
• PubChem SID: 180673226
• PubChem CID: 2795209

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

Product Information

• Purity: 95+%