(1S)-1-(1,3-thiazol-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 799212
• Molecular Formular: C5H9ClN2S
• Molecular Mass: 164.65636
• Monoisotopic Mass: 164.01749698
• SMILES: Cl.[C@@H](C)(N)c1sccn1
• Canonical SMILES: C[C@@H](c1nccs1)N.Cl
• InChI: InChI=1S/C5H8N2S.ClH/c1-4(6)5-7-2-3-8-5;/h2-4H,6H2,1H3;1H/t4-;/m0./s1
• InChIKey: KLQZMXLICFMMGL-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(1,3-thiazol-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-(1,3-thiazol-2-yl)ethanamine hydrochloride
• Synonyms: (S)-1-(thiazol-2-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 623143-43-0

CALCULATED PROPERTIES

• Polarizability: 13.317536 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0384672
• LogD (pH = 7.4): -0.3476002
• Log P: 0.39973772
• Molar Refractivity: 33.5607 cm^3

PROPERTIES

Product Information

• Purity: 96%