N-(prop-2-yn-1-yl)-1,3-thiazol-2-amine

• ChemBase ID: 285778
• Molecular Formular: C6H6N2S
• Molecular Mass: 138.19024
• Monoisotopic Mass: 138.0251692
• SMILES: c1(nccs1)NCC#C
• Canonical SMILES: C#CCNc1nccs1
• InChI: InChI=1S/C6H6N2S/c1-2-3-7-6-8-4-5-9-6/h1,4-5H,3H2,(H,7,8)
• InChIKey: LCCRDGYJMCVCDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-yn-1-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(prop-2-yn-1-yl)-1,3-thiazol-2-amine
• Synonyms: N-(prop-2-yn-1-yl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD16661574
• PubChem SID: 180671309
• PubChem CID: 15250435

CALCULATED PROPERTIES

• Acid pKa: 13.436432
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0072191
• LogD (pH = 7.4): 1.0170226
• Log P: 1.0171498
• Molar Refractivity: 38.5137 cm^3
• Polarizability: 13.681816 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 1.633

Product Information

• Purity: 95%