2-[(4-methyl-1,3-thiazol-2-yl)amino]butanoic acid

• ChemBase ID: 235781
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: c1(nc(cs1)C)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)Nc1scc(n1)C
• InChI: InChI=1S/C8H12N2O2S/c1-3-6(7(11)12)10-8-9-5(2)4-13-8/h4,6H,3H2,1-2H3,(H,9,10)(H,11,12)
• InChIKey: JTJBEQLJFXCUQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-1,3-thiazol-2-yl)amino]butanoic acid
• IUPAC Traditional name: 2-[(4-methyl-1,3-thiazol-2-yl)amino]butanoic acid
• Synonyms: 2-[(4-methyl-1,3-thiazol-2-yl)amino]butanoic acid

Database IDs

• MDL Number: MFCD12176937
• PubChem SID: 164291691
• PubChem CID: 43470134

CALCULATED PROPERTIES

• Acid pKa: 3.3724637
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37680852
• LogD (pH = 7.4): -1.3388444
• Log P: 0.97132546
• Molar Refractivity: 50.6275 cm^3
• Polarizability: 18.969406 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.835

Product Information

• Purity: 95%