2-(2-amino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetic acid

• ChemBase ID: 113670
• Molecular Formular: C5H6N2O3S
• Molecular Mass: 174.17774
• Monoisotopic Mass: 174.00991306
• SMILES: N1=C(SC(C1=O)CC(=O)O)N
• Canonical SMILES: NC1=NC(=O)C(S1)CC(=O)O
• InChI: InChI=1S/C5H6N2O3S/c6-5-7-4(10)2(11-5)1-3(8)9/h2H,1H2,(H,8,9)(H2,6,7,10)
• InChIKey: IFUXBSJTQXUMSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetic acid
• IUPAC Traditional name: (2-amino-4-oxo-5H-1,3-thiazol-5-yl)acetic acid
• Synonyms: (2-Amino-4-oxo-4,5-dihydro-thiazol-5-yl)-acetic acid; (2-amino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetic acid

Database IDs

• CAS Number: 33176-41-9
• MDL Number: MFCD00518998; MFCD00050083
• PubChem SID: 162098577
• PubChem CID: 238964

CALCULATED PROPERTIES

• Acid pKa: 2.5613723
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.809199
• LogD (pH = 7.4): -6.9260483
• Log P: -0.73308706
• Molar Refractivity: 38.0481 cm^3
• Polarizability: 14.946625 Å^3
• Polar Surface Area: 92.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Partition Coefficient: -0.0030
• Hydrophobicity(logP): -0.559

Product Information

• Purity: 95%; 95+%