5-methyl-2,1,3-benzothiadiazol-4-amine

• ChemBase ID: 16821
• Molecular Formular: C7H7N3S
• Molecular Mass: 165.21558
• Monoisotopic Mass: 165.03606824
• SMILES: c12c(ccc(c1N)C)nsn2
• Canonical SMILES: Cc1ccc2c(c1N)nsn2
• InChI: InChI=1S/C7H7N3S/c1-4-2-3-5-7(6(4)8)10-11-9-5/h2-3H,8H2,1H3
• InChIKey: HREWQZHLWPVDGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2,1,3-benzothiadiazol-4-amine
• IUPAC Traditional name: 5-methyl-2,1,3-benzothiadiazol-4-amine
• Synonyms: 5-methyl-2,1,3-benzothiadiazol-4-amine; 5-Methyl-benzo[1,2,5]thiadiazol-4-ylamine

Database IDs

• CAS Number: 3338-93-0
• MDL Number: MFCD00185827
• PubChem SID: 160980128
• PubChem CID: 960719

CALCULATED PROPERTIES

• Acid pKa: 17.71361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8013572
• LogD (pH = 7.4): 1.8013701
• Log P: 1.8013703
• Molar Refractivity: 46.282 cm^3
• Polarizability: 17.674643 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false