3-{[5-(pyridin-4-yl)-1,3,4-thiadiazol-2-yl]carbamoyl}propanoic acid

• ChemBase ID: 240042
• Molecular Formular: C11H10N4O3S
• Molecular Mass: 278.2871
• Monoisotopic Mass: 278.0473612
• SMILES: s1c(nnc1c1ccncc1)NC(=O)CCC(=O)O
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccncc1)CCC(=O)O
• InChI: InChI=1S/C11H10N4O3S/c16-8(1-2-9(17)18)13-11-15-14-10(19-11)7-3-5-12-6-4-7/h3-6H,1-2H2,(H,17,18)(H,13,15,16)
• InChIKey: IMUCSUWFEATFIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(pyridin-4-yl)-1,3,4-thiadiazol-2-yl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[5-(pyridin-4-yl)-1,3,4-thiadiazol-2-yl]carbamoyl}propanoic acid
• Synonyms: 3-{[5-(pyridin-4-yl)-1,3,4-thiadiazol-2-yl]carbamoyl}propanoic acid

Database IDs

• MDL Number: MFCD00842493
• PubChem SID: 164295952
• PubChem CID: 46741303

CALCULATED PROPERTIES

• Acid pKa: 3.8490298
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4368919
• LogD (pH = 7.4): -2.9769895
• Log P: -0.025929775
• Molar Refractivity: 79.5635 cm^3
• Polarizability: 25.846823 Å^3
• Polar Surface Area: 105.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.171

Product Information

• Purity: 95%