3-(4-methyl-1,3-thiazol-5-yl)propanoic acid

• ChemBase ID: 144005
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: Cc1c(scn1)CCC(=O)O
• Canonical SMILES: Cc1ncsc1CCC(=O)O
• InChI: InChI=1S/C7H9NO2S/c1-5-6(11-4-8-5)2-3-7(9)10/h4H,2-3H2,1H3,(H,9,10)
• InChIKey: HPMBMJNAPIPXFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)propanoic acid
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)propanoic acid
• Synonyms: 3-(4-Methyl-1,3-thiazol-5-yl)propanoic acid; 3-(4-methyl-1,3-thiazol-5-yl)propanoic acid

Database IDs

• CAS Number: 6469-32-5
• MDL Number: MFCD05864549
• PubChem SID: 162238222
• PubChem CID: 80940

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.3621206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23927231
• LogD (pH = 7.4): -1.9768367
• Log P: 0.84012383
• Molar Refractivity: 41.7046 cm^3
• Polarizability: 15.988513 Å^3
• Polar Surface Area: 50.19 Å^2

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H9NO2S

DETAILS

Sigma Aldrich - CBR00359

Other Notes
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