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

• ChemBase ID: 260415
• Molecular Formular: C10H11NOS
• Molecular Mass: 193.26544
• Monoisotopic Mass: 193.05613498
• SMILES: n1c(sc2c1cccc2)CCCO
• Canonical SMILES: OCCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C10H11NOS/c12-7-3-6-10-11-8-4-1-2-5-9(8)13-10/h1-2,4-5,12H,3,6-7H2
• InChIKey: KMLSXNKQAWAPBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09926855
• PubChem SID: 164316325
• PubChem CID: 14172014

CALCULATED PROPERTIES

• Acid pKa: 15.959091
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9440845
• LogD (pH = 7.4): 1.9449513
• Log P: 1.9449624
• Molar Refractivity: 52.726 cm^3
• Polarizability: 21.682041 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.65

Product Information

• Purity: 95%