1-(1,3-benzothiazol-2-yl)propan-2-ol

• ChemBase ID: 284877
• Molecular Formular: C10H11NOS
• Molecular Mass: 193.26544
• Monoisotopic Mass: 193.05613498
• SMILES: c1(nc2c(s1)cccc2)CC(O)C
• Canonical SMILES: CC(Cc1nc2c(s1)cccc2)O
• InChI: InChI=1S/C10H11NOS/c1-7(12)6-10-11-8-4-2-3-5-9(8)13-10/h2-5,7,12H,6H2,1H3
• InChIKey: KYXMLFYNJMFUPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18289982
• PubChem SID: 180670408
• PubChem CID: 13617247

CALCULATED PROPERTIES

• Acid pKa: 15.20734
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0723047
• LogD (pH = 7.4): 2.072869
• Log P: 2.0728762
• Molar Refractivity: 52.3898 cm^3
• Polarizability: 21.68277 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.58

Product Information

• Purity: 95%