6-methyl-1,3-benzothiazole-2,5-diamine

• ChemBase ID: 30284
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: n1c(sc2c1cc(c(c2)C)N)N
• Canonical SMILES: Nc1sc2c(n1)cc(c(c2)C)N
• InChI: InChI=1S/C8H9N3S/c1-4-2-7-6(3-5(4)9)11-8(10)12-7/h2-3H,9H2,1H3,(H2,10,11)
• InChIKey: RIMRHYSSLBGHNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,3-benzothiazole-2,5-diamine
• IUPAC Traditional name: 6-methyl-1,3-benzothiazole-2,5-diamine
• Synonyms: 6-Methyl-benzothiazole-2,5-diamine

Database IDs

• MDL Number: MFCD00852892
• PubChem SID: 160993591
• PubChem CID: 1133000

CALCULATED PROPERTIES

• Acid pKa: 16.70726
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.97016346
• LogD (pH = 7.4): 1.6295128
• Log P: 1.6532912
• Molar Refractivity: 51.044 cm^3
• Polarizability: 19.635937 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false