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

• ChemBase ID: 274714
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: c1(c(scn1)NC)C(=O)O
• Canonical SMILES: CNc1scnc1C(=O)O
• InChI: InChI=1S/C5H6N2O2S/c1-6-4-3(5(8)9)7-2-10-4/h2,6H,1H3,(H,8,9)
• InChIKey: OUHNPXGGKFWLTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methylamino)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 5-(methylamino)-1,3-thiazole-4-carboxylic acid
• Synonyms: 5-(methylamino)-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD18821099
• PubChem SID: 164330624
• PubChem CID: 45121663

CALCULATED PROPERTIES

• Acid pKa: 3.7335176
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8212887
• LogD (pH = 7.4): -2.3355117
• Log P: 0.9642459
• Molar Refractivity: 37.5043 cm^3
• Polarizability: 13.602929 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.008

Product Information

• Purity: 95%