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

• ChemBase ID: 117967
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: c1(sc(nc1C)N(C)C)C(=O)O
• Canonical SMILES: CN(c1nc(c(s1)C(=O)O)C)C
• InChI: InChI=1S/C7H10N2O2S/c1-4-5(6(10)11)12-7(8-4)9(2)3/h1-3H3,(H,10,11)
• InChIKey: AWFVJEVQVOMTOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(dimethylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(dimethylamino)-4-methylthiazole-5-carboxylic acid; 2-(Dimethylamino)-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• CAS Number: 162650-62-6
• MDL Number: MFCD09996843
• PubChem SID: 162091115
• PubChem CID: 23509747

CALCULATED PROPERTIES

• Acid pKa: 3.8911502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27072456
• LogD (pH = 7.4): -1.8735662
• Log P: 1.3457249
• Molar Refractivity: 46.8001 cm^3
• Polarizability: 17.149088 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Partition Coefficient: 1.055
• Hydrophobicity(logP): 1.556

Product Information

• Purity: 95%; 95+%