4-{[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]amino}butanoic acid

• ChemBase ID: 250444
• Molecular Formular: C12H14N2O2S2
• Molecular Mass: 282.38176
• Monoisotopic Mass: 282.0496697
• SMILES: c1(nc(sc1)NCCCC(=O)O)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1csc(n1)NCCCC(=O)O
• InChI: InChI=1S/C12H14N2O2S2/c1-8-4-5-10(18-8)9-7-17-12(14-9)13-6-2-3-11(15)16/h4-5,7H,2-3,6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: GYUXYYGGNQVDLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]amino}butanoic acid
• IUPAC Traditional name: 4-{[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]amino}butanoic acid
• Synonyms: 4-{[4-(5-methylthien-2-yl)-1,3-thiazol-2-yl]amino}butanoic acid

Database IDs

• MDL Number: MFCD05236743
• PubChem SID: 164306354
• PubChem CID: 7131103

CALCULATED PROPERTIES

• Acid pKa: 4.8034506
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4594052
• LogD (pH = 7.4): 0.6867253
• Log P: 3.2488086
• Molar Refractivity: 73.1829 cm^3
• Polarizability: 28.519156 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 3.587

Product Information

• Purity: 95%