1-(4-cyclopropyl-1,3-thiazol-2-yl)ethan-1-ol

• ChemBase ID: 249077
• Molecular Formular: C8H11NOS
• Molecular Mass: 169.24404
• Monoisotopic Mass: 169.05613498
• SMILES: n1c(scc1C1CC1)C(O)C
• Canonical SMILES: CC(c1scc(n1)C1CC1)O
• InChI: InChI=1S/C8H11NOS/c1-5(10)8-9-7(4-11-8)6-2-3-6/h4-6,10H,2-3H2,1H3
• InChIKey: VXRSKOZTZBUVAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyclopropyl-1,3-thiazol-2-yl)ethan-1-ol
• IUPAC Traditional name: 1-(4-cyclopropyl-1,3-thiazol-2-yl)ethanol
• Synonyms: 1-(4-cyclopropyl-1,3-thiazol-2-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD19607004
• PubChem SID: 164304987
• PubChem CID: 63906021

CALCULATED PROPERTIES

• Acid pKa: 13.608803
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4177366
• LogD (pH = 7.4): 1.417785
• Log P: 1.4177859
• Molar Refractivity: 43.8939 cm^3
• Polarizability: 17.142265 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.7

Product Information

• Purity: 95%