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

• ChemBase ID: 274047
• Molecular Formular: C8H11NOS
• Molecular Mass: 169.24404
• Monoisotopic Mass: 169.05613498
• SMILES: c12c(nc(s1)C)CCCC2O
• Canonical SMILES: Cc1nc2c(s1)C(O)CCC2
• InChI: InChI=1S/C8H11NOS/c1-5-9-6-3-2-4-7(10)8(6)11-5/h7,10H,2-4H2,1H3
• InChIKey: VRMWSMYTTSJLHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
• IUPAC Traditional name: 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
• Synonyms: 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

Database IDs

• MDL Number: MFCD16679018
• PubChem SID: 164329957
• PubChem CID: 14913371

CALCULATED PROPERTIES

• Acid pKa: 13.884197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9819539
• LogD (pH = 7.4): 0.9828898
• Log P: 0.9829019
• Molar Refractivity: 44.0651 cm^3
• Polarizability: 17.06263 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 0.92

Product Information

• Purity: 95%