(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-amine

• ChemBase ID: 813723
• Molecular Formular: C6H10N2S
• Molecular Mass: 142.222
• Monoisotopic Mass: 142.05646933
• SMILES: [C@@H](C)(N)c1scc(n1)C
• Canonical SMILES: Cc1csc(n1)[C@@H](N)C
• InChI: InChI=1S/C6H10N2S/c1-4-3-9-6(8-4)5(2)7/h3,5H,7H2,1-2H3/t5-/m0/s1
• InChIKey: NSXQYSQZXMGRPJ-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
• Synonyms: (S)-1-(4-methylthiazol-2-yl)ethanamine

Database IDs

• CAS Number: 1168139-59-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.027238
• LogD (pH = 7.4): -0.35990873
• Log P: 0.5311079
• Molar Refractivity: 38.1522 cm^3
• Polarizability: 15.071604 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%