3-[(1,3,4-thiadiazol-2-yl)carbamoyl]propanoic acid

• ChemBase ID: 144053
• Molecular Formular: C6H7N3O3S
• Molecular Mass: 201.20308
• Monoisotopic Mass: 201.0208121
• SMILES: c1nnc(s1)NC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)Nc1nncs1
• InChI: InChI=1S/C6H7N3O3S/c10-4(1-2-5(11)12)8-6-9-7-3-13-6/h3H,1-2H2,(H,11,12)(H,8,9,10)
• InChIKey: JYLCXMIWSXYXNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,3,4-thiadiazol-2-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(1,3,4-thiadiazol-2-yl)carbamoyl]propanoic acid
• Synonyms: 4-Oxo-4-(1,3,4-thiadiazol-2-ylamino)butanoic acid; 4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butanoic acid

Database IDs

• CAS Number: 26861-97-2
• MDL Number: MFCD01357643
• PubChem SID: 162238270
• PubChem CID: 4685598

CALCULATED PROPERTIES

• Acid pKa: 3.3321655
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6573215
• LogD (pH = 7.4): -3.924469
• Log P: -0.50488496
• Molar Refractivity: 46.6188 cm^3
• Polarizability: 16.634096 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H7N3O3S

DETAILS

Sigma Aldrich - CBR00024

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.