4,5-dimethyl-1,3-benzothiazol-2-amine

• ChemBase ID: 113833
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: n1c(sc2c1c(c(cc2)C)C)N
• Canonical SMILES: Nc1sc2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C9H10N2S/c1-5-3-4-7-8(6(5)2)11-9(10)12-7/h3-4H,1-2H3,(H2,10,11)
• InChIKey: ZAJVZJPXCSIEQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4,5-dimethyl-1,3-benzothiazol-2-amine
• Synonyms: 4,5-Dimethyl-benzothiazol-2-ylamine

Database IDs

• CAS Number: 79050-49-0
• MDL Number: MFCD03764730
• PubChem SID: 162098814
• PubChem CID: 667586

CALCULATED PROPERTIES

• Acid pKa: 16.988121
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8382552
• LogD (pH = 7.4): 2.993217
• Log P: 2.9956386
• Molar Refractivity: 51.3848 cm^3
• Polarizability: 20.275734 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.241

Product Information

• Purity: 95+%