4,6-dimethyl-1,3-benzothiazol-2-amine

• ChemBase ID: 31255
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: n1c(sc2c1c(cc(c2)C)C)N
• Canonical SMILES: Cc1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C9H10N2S/c1-5-3-6(2)8-7(4-5)12-9(10)11-8/h3-4H,1-2H3,(H2,10,11)
• InChIKey: JJNKKYPHNWIYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4,6-dimethyl-1,3-benzothiazol-2-amine
• Synonyms: 4,6-dimethyl-1,3-benzothiazol-2-amine; 4,6-Dimethyl-benzothiazol-2-ylamine

Database IDs

• CAS Number: 64036-71-1
• MDL Number: MFCD00659246; MFCD00022815
• PubChem SID: 160994562
• PubChem CID: 46372

CALCULATED PROPERTIES

• Acid pKa: 16.997469
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8954625
• LogD (pH = 7.4): 2.9942083
• Log P: 2.9956386
• Molar Refractivity: 51.3848 cm^3
• Polarizability: 20.273775 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Partition Coefficient: 2.317
• Hydrophobicity(logP): 2.821

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%