3-[(1,3-thiazol-2-yl)amino]propanoic acid

• ChemBase ID: 260181
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(nccs1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNc1nccs1
• InChI: InChI=1S/C6H8N2O2S/c9-5(10)1-2-7-6-8-3-4-11-6/h3-4H,1-2H2,(H,7,8)(H,9,10)
• InChIKey: ZIMLUKOGXLTYJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,3-thiazol-2-yl)amino]propanoic acid
• IUPAC Traditional name: 3-(1,3-thiazol-2-ylamino)propanoic acid
• Synonyms: 3-(1,3-thiazol-2-ylamino)propanoic acid

Database IDs

• MDL Number: MFCD08443176
• PubChem SID: 164316091
• PubChem CID: 10559109

CALCULATED PROPERTIES

• Acid pKa: 3.1594992
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.76451504
• LogD (pH = 7.4): -2.4104254
• Log P: -0.2651401
• Molar Refractivity: 41.7175 cm^3
• Polarizability: 15.41407 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 0.635

Product Information

• Purity: 95%