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

• ChemBase ID: 236632
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: c1(nc(cs1)C)NC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)Nc1nc(cs1)C
• InChI: InChI=1S/C7H10N2O2S/c1-4-3-12-7(8-4)9-5(2)6(10)11/h3,5H,1-2H3,(H,8,9)(H,10,11)
• InChIKey: KBSQOUBWSOTEEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12176723
• PubChem SID: 164292542
• PubChem CID: 43468858

CALCULATED PROPERTIES

• Acid pKa: 3.2637944
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.24984314
• LogD (pH = 7.4): -1.943097
• Log P: 0.3608361
• Molar Refractivity: 46.1035 cm^3
• Polarizability: 17.15094 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.306

Product Information

• Purity: 95%