3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoic acid

• ChemBase ID: 273867
• Molecular Formular: C7H7NO2S
• Molecular Mass: 169.20098
• Monoisotopic Mass: 169.01974947
• SMILES: n1c(sc(c1)/C=C/C(=O)O)C
• Canonical SMILES: Cc1ncc(s1)/C=C/C(=O)O
• InChI: InChI=1S/C7H7NO2S/c1-5-8-4-6(11-5)2-3-7(9)10/h2-4H,1H3,(H,9,10)
• InChIKey: NSPDLMCVVUUTDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
• Synonyms: 3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD18838697
• PubChem SID: 164329777
• PubChem CID: 20388956

CALCULATED PROPERTIES

• Acid pKa: 2.7174258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.64707655
• LogD (pH = 7.4): -2.19445
• Log P: 0.25824735
• Molar Refractivity: 42.4931 cm^3
• Polarizability: 15.809928 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.082

Product Information

• Purity: 95%