(1S)-1-(1,3-thiazol-5-yl)ethan-1-ol hydrochloride

• ChemBase ID: 247730
• Molecular Formular: C5H8ClNOS
• Molecular Mass: 165.64112
• Monoisotopic Mass: 165.00151256
• SMILES: c1(scnc1)[C@@H](O)C.Cl
• Canonical SMILES: C[C@@H](c1cncs1)O.Cl
• InChI: InChI=1S/C5H7NOS.ClH/c1-4(7)5-2-6-3-8-5;/h2-4,7H,1H3;1H/t4-;/m0./s1
• InChIKey: XXGJSNMDNXPFLR-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(1,3-thiazol-5-yl)ethan-1-ol hydrochloride
• IUPAC Traditional name: (1S)-1-(1,3-thiazol-5-yl)ethanol hydrochloride
• Synonyms: (1S)-1-(1,3-thiazol-5-yl)ethan-1-ol hydrochloride

Database IDs

• PubChem SID: 164303640
• PubChem CID: 71758291

CALCULATED PROPERTIES

• Acid pKa: 13.831122
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41365227
• LogD (pH = 7.4): 0.41370246
• Log P: 0.41370326
• Molar Refractivity: 32.2852 cm^3
• Polarizability: 12.447845 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): -0.243

Product Information

• Purity: 95%