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

• ChemBase ID: 30838
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: c1(sc(c(n1)C)C(=O)O)N1CCCC1
• Canonical SMILES: OC(=O)c1sc(nc1C)N1CCCC1
• InChI: InChI=1S/C9H12N2O2S/c1-6-7(8(12)13)14-9(10-6)11-4-2-3-5-11/h2-5H2,1H3,(H,12,13)
• InChIKey: BDGXYESYCPEQEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(pyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(pyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-Methyl-2-pyrrolidin-1-yl-thiazole-5-carboxylic acid; 4-methyl-2-(pyrrolidin-1-yl)thiazole-5-carboxylic acid; 4-Methyl-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09996837
• PubChem SID: 160994145
• PubChem CID: 42481078

CALCULATED PROPERTIES

• Acid pKa: 3.8898041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13395053
• LogD (pH = 7.4): -1.4683645
• Log P: 1.7515224
• Molar Refractivity: 54.3411 cm^3
• Polarizability: 20.083488 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.587

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%