5,7-dimethyl-1,3-benzothiazol-2-amine

• ChemBase ID: 113834
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: n1c(sc2c1cc(cc2C)C)N
• Canonical SMILES: Cc1cc(C)c2c(c1)nc(s2)N
• InChI: InChI=1S/C9H10N2S/c1-5-3-6(2)8-7(4-5)11-9(10)12-8/h3-4H,1-2H3,(H2,10,11)
• InChIKey: AKPWHGBCJISNKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5,7-dimethyl-1,3-benzothiazol-2-amine
• Synonyms: 5,7-Dimethyl-benzothiazol-2-ylamine

Database IDs

• CAS Number: 73351-87-8
• MDL Number: MFCD04448825
• PubChem SID: 162098864
• PubChem CID: 2049896

CALCULATED PROPERTIES

• Acid pKa: 16.96463
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7302907
• LogD (pH = 7.4): 2.9909072
• Log P: 2.9956386
• Molar Refractivity: 51.3848 cm^3
• Polarizability: 20.277794 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.317

Product Information

• Purity: 95+%