3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylic acid

• ChemBase ID: 250475
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(c(snc1C)NC)C(=O)O
• Canonical SMILES: CNc1snc(c1C(=O)O)C
• InChI: InChI=1S/C6H8N2O2S/c1-3-4(6(9)10)5(7-2)11-8-3/h7H,1-2H3,(H,9,10)
• InChIKey: CWFUERSVWFQTQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylic acid
• IUPAC Traditional name: 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylic acid
• Synonyms: 3-methyl-5-(methylamino)isothiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD07348567
• PubChem SID: 164306385
• PubChem CID: 7131140

CALCULATED PROPERTIES

• Acid pKa: 2.791021
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8158362
• LogD (pH = 7.4): -2.282093
• Log P: 0.0030277967
• Molar Refractivity: 43.2004 cm^3
• Polarizability: 15.337292 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 1.798

Product Information

• Purity: 95%