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

• ChemBase ID: 238219
• Molecular Formular: C9H13NOS
• Molecular Mass: 183.27062
• Monoisotopic Mass: 183.07178504
• SMILES: c12c(nc(s1)CC)CCCC2O
• Canonical SMILES: CCc1nc2c(s1)C(O)CCC2
• InChI: InChI=1S/C9H13NOS/c1-2-8-10-6-4-3-5-7(11)9(6)12-8/h7,11H,2-5H2,1H3
• InChIKey: LNKIPKMIUUOOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16671196
• PubChem SID: 164294129
• PubChem CID: 62090945

CALCULATED PROPERTIES

• Acid pKa: 13.871132
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6827002
• LogD (pH = 7.4): 1.6834283
• Log P: 1.6834377
• Molar Refractivity: 48.692 cm^3
• Polarizability: 18.89486 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 1.449

Product Information

• Purity: 95%