2-(methylamino)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 57920
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: c1(nc(sc1)NC)C(=O)O
• Canonical SMILES: CNc1scc(n1)C(=O)O
• InChI: InChI=1S/C5H6N2O2S/c1-6-5-7-3(2-10-5)4(8)9/h2H,1H3,(H,6,7)(H,8,9)
• InChIKey: NNIZZJACYYYSFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(methylamino)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(Methylamino)-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 1199216-02-8
• MDL Number: MFCD12785830
• PubChem SID: 162062683
• PubChem CID: 45032346

CALCULATED PROPERTIES

• Acid pKa: 3.9352481
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7507311
• LogD (pH = 7.4): -2.3687265
• Log P: 0.8325
• Molar Refractivity: 37.8177 cm^3
• Polarizability: 13.600669 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Partition Coefficient: 0.124
• Hydrophobicity(logP): 1.378

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%