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

• ChemBase ID: 291910
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: Cc1nc2c(s1)cc(N)c(C)c2
• Canonical SMILES: Cc1sc2c(n1)cc(c(c2)N)C
• InChI: InChI=1S/C9H10N2S/c1-5-3-8-9(4-7(5)10)12-6(2)11-8/h3-4H,10H2,1-2H3
• InChIKey: XZAPDJQMAHDLBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 686747-14-8
• MDL Number: MFCD18822299
• PubChem SID: 180677441
• PubChem CID: 45076975

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9042114
• LogD (pH = 7.4): 1.9208158
• Log P: 1.921032
• Molar Refractivity: 51.311 cm^3
• Polarizability: 20.270023 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%