methyl 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoate

• ChemBase ID: 276171
• Molecular Formular: C6H9N3O2S
• Molecular Mass: 187.21956
• Monoisotopic Mass: 187.04154754
• SMILES: s1c(nnc1CCC(=O)OC)N
• Canonical SMILES: COC(=O)CCc1nnc(s1)N
• InChI: InChI=1S/C6H9N3O2S/c1-11-5(10)3-2-4-8-9-6(7)12-4/h2-3H2,1H3,(H2,7,9)
• InChIKey: XKJBTZLTBJXIEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoate
• IUPAC Traditional name: methyl 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoate
• Synonyms: methyl 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoate

Database IDs

• MDL Number: MFCD14543230
• PubChem SID: 164332081
• PubChem CID: 54474128

CALCULATED PROPERTIES

• Acid pKa: 14.178901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30256644
• LogD (pH = 7.4): -0.30256262
• Log P: -0.3025625
• Molar Refractivity: 45.666 cm^3
• Polarizability: 16.673721 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): -0.319

Product Information

• Purity: 95%