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

• ChemBase ID: 14030
• Molecular Formular: C7H9N3O3S
• Molecular Mass: 215.22966
• Monoisotopic Mass: 215.03646216
• SMILES: c1(sc(nn1)C)NC(=O)CCC(=O)O
• Canonical SMILES: Cc1nnc(s1)NC(=O)CCC(=O)O
• InChI: InChI=1S/C7H9N3O3S/c1-4-9-10-7(14-4)8-5(11)2-3-6(12)13/h2-3H2,1H3,(H,12,13)(H,8,10,11)
• InChIKey: MXAUBMXFKXGLOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]propanoic acid
• Synonyms: 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]propanoic acid; N-(5-Methyl-[1,3,4]thiadiazol-2-yl)-succinamic acid

Database IDs

• MDL Number: MFCD00806654
• PubChem SID: 160977337
• PubChem CID: 3123223

CALCULATED PROPERTIES

• Acid pKa: 3.636838
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2420118
• LogD (pH = 7.4): -3.7121494
• Log P: -0.38182026
• Molar Refractivity: 51.0595 cm^3
• Polarizability: 18.359587 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.039

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%