2,6-dimethyl-1,3-benzothiazol-5-amine

• ChemBase ID: 289811
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: Nc1c(C)cc2sc(C)nc2c1
• Canonical SMILES: Cc1sc2c(n1)cc(c(c2)C)N
• InChI: InChI=1S/C9H10N2S/c1-5-3-9-8(4-7(5)10)11-6(2)12-9/h3-4H,10H2,1-2H3
• InChIKey: UNMHKVQRNMMFOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-1,3-benzothiazol-5-amine
• IUPAC Traditional name: 2,6-dimethyl-1,3-benzothiazol-5-amine
• Synonyms: 2,6-Dimethylbenzo[d]thiazol-5-amine

Database IDs

• CAS Number: 98953-72-1
• PubChem SID: 180675342
• PubChem CID: 46912036

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8654975
• LogD (pH = 7.4): 1.920283
• Log P: 1.921032
• Molar Refractivity: 51.311 cm^3
• Polarizability: 20.275122 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%