2-(methylamino)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 238024
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: c1(sc(nc1)NC)C(=O)O
• Canonical SMILES: CNc1ncc(s1)C(=O)O
• InChI: InChI=1S/C5H6N2O2S/c1-6-5-7-2-3(10-5)4(8)9/h2H,1H3,(H,6,7)(H,8,9)
• InChIKey: RHZXOWLIXHSMNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(methylamino)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(methylamino)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD22375327
• PubChem SID: 164293934
• PubChem CID: 57971496

CALCULATED PROPERTIES

• Acid pKa: 4.0580497
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8877207
• LogD (pH = 7.4): -2.5536315
• Log P: 0.57908905
• Molar Refractivity: 37.9738 cm^3
• Polarizability: 13.60449 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.178

Product Information

• Purity: 95%