4,7-dimethyl-1,3-benzothiazol-2-amine

• ChemBase ID: 18180
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: n1c(sc2c1c(ccc2C)C)N
• Canonical SMILES: Nc1nc2c(s1)c(C)ccc2C
• InChI: InChI=1S/C9H10N2S/c1-5-3-4-6(2)8-7(5)11-9(10)12-8/h3-4H,1-2H3,(H2,10,11)
• InChIKey: FHUBACQXVCSGNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4,7-dimethyl-1,3-benzothiazol-2-amine
• Synonyms: 4,7-Dimethyl-benzothiazol-2-ylamine; 4,7-dimethyl-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 78584-08-4
• MDL Number: MFCD04971844
• PubChem SID: 160981487
• PubChem CID: 2049894

CALCULATED PROPERTIES

• Acid pKa: 17.44451
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8022888
• LogD (pH = 7.4): 2.9925168
• Log P: 2.9956386
• Molar Refractivity: 51.3848 cm^3
• Polarizability: 20.27694 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Partition Coefficient: 2.241
• Hydrophobicity(logP): 2.821

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%