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

• ChemBase ID: 276842
• Molecular Formular: C7H11N3O2S
• Molecular Mass: 201.24614
• Monoisotopic Mass: 201.05719761
• SMILES: s1c(nnc1CCCC(=O)OC)N
• Canonical SMILES: COC(=O)CCCc1nnc(s1)N
• InChI: InChI=1S/C7H11N3O2S/c1-12-6(11)4-2-3-5-9-10-7(8)13-5/h2-4H2,1H3,(H2,8,10)
• InChIKey: BEGFQCZMHNCTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982355
• PubChem SID: 164332752
• PubChem CID: 53613692

CALCULATED PROPERTIES

• Acid pKa: 14.180222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14200218
• LogD (pH = 7.4): 0.14200602
• Log P: 0.14200614
• Molar Refractivity: 50.267 cm^3
• Polarizability: 18.486532 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.567

Product Information

• Purity: 95%