6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

• ChemBase ID: 24524
• Molecular Formular: C8H12N2S
• Molecular Mass: 168.25928
• Monoisotopic Mass: 168.07211939
• SMILES: n1c(sc2c1CCC(C2)C)N
• Canonical SMILES: CC1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C8H12N2S/c1-5-2-3-6-7(4-5)11-8(9)10-6/h5H,2-4H2,1H3,(H2,9,10)
• InChIKey: PWQFLEIGKAIACN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
• Synonyms: 6-Methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine; 6-Methyl-4,5,6,7-tetrahydrobenzothiazol-2-ylamine

Database IDs

• CAS Number: 7496-50-6
• MDL Number: MFCD00805140; MFCD06739293
• PubChem SID: 160987831
• PubChem CID: 346922

CALCULATED PROPERTIES

• Acid pKa: 17.77053
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0362167
• LogD (pH = 7.4): 2.2298157
• Log P: 2.2329912
• Molar Refractivity: 46.9852 cm^3
• Polarizability: 17.558817 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%