(1S)-1-(1,3-benzothiazol-2-yl)ethan-1-ol

• ChemBase ID: 273911
• Molecular Formular: C9H9NOS
• Molecular Mass: 179.23886
• Monoisotopic Mass: 179.04048491
• SMILES: n1c(sc2c1cccc2)[C@@H](O)C
• Canonical SMILES: C[C@@H](c1nc2c(s1)cccc2)O
• InChI: InChI=1S/C9H9NOS/c1-6(11)9-10-7-4-2-3-5-8(7)12-9/h2-6,11H,1H3/t6-/m0/s1
• InChIKey: AVXZTUFERFFNCR-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(1,3-benzothiazol-2-yl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(1,3-benzothiazol-2-yl)ethanol
• Synonyms: (1S)-1-(1,3-benzothiazol-2-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD18339637
• PubChem SID: 164329821
• PubChem CID: 786645

CALCULATED PROPERTIES

• Acid pKa: 13.391965
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9880276
• LogD (pH = 7.4): 1.9880519
• Log P: 1.9880527
• Molar Refractivity: 47.7655 cm^3
• Polarizability: 19.924475 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.351

Product Information

• Purity: 95%