4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]butanoic acid

• ChemBase ID: 250456
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: c1(c(nc(s1)NCCCC(=O)O)C)C(=O)C
• Canonical SMILES: OC(=O)CCCNc1sc(c(n1)C)C(=O)C
• InChI: InChI=1S/C10H14N2O3S/c1-6-9(7(2)13)16-10(12-6)11-5-3-4-8(14)15/h3-5H2,1-2H3,(H,11,12)(H,14,15)
• InChIKey: QKPLFCRVSBFDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]butanoic acid
• IUPAC Traditional name: 4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]butanoic acid
• Synonyms: 4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]butanoic acid

Database IDs

• MDL Number: MFCD07348559
• PubChem SID: 164306366
• PubChem CID: 7131120

CALCULATED PROPERTIES

• Acid pKa: 4.1656046
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7602204
• LogD (pH = 7.4): -2.4576766
• Log P: 0.499695
• Molar Refractivity: 61.2509 cm^3
• Polarizability: 22.75751 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.446

Product Information

• Purity: 95%