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

• ChemBase ID: 279050
• Molecular Formular: C5H8N2S
• Molecular Mass: 128.19542
• Monoisotopic Mass: 128.04081927
• SMILES: c1(nccs1)[C@@H](N)C
• Canonical SMILES: C[C@@H](c1nccs1)N
• InChI: InChI=1S/C5H8N2S/c1-4(6)5-7-2-3-8-5/h2-4H,6H2,1H3/t4-/m0/s1
• InChIKey: DUOLTCNKKZZNIC-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13184144
• PubChem SID: 164334960
• PubChem CID: 10725371

CALCULATED PROPERTIES

• 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
• Polarizability: 13.317536 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.253

Product Information

• Purity: 95%