methyl 2-(2-amino-6H-1,3,4-thiadiazin-5-yl)acetate

• ChemBase ID: 114766
• Molecular Formular: C6H9N3O2S
• Molecular Mass: 187.21956
• Monoisotopic Mass: 187.04154754
• SMILES: N1=C(SCC(=N1)CC(=O)OC)N
• Canonical SMILES: COC(=O)CC1=NN=C(SC1)N
• InChI: InChI=1S/C6H9N3O2S/c1-11-5(10)2-4-3-12-6(7)9-8-4/h2-3H2,1H3,(H2,7,9)
• InChIKey: GXAQHSWDFQYXRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-amino-6H-1,3,4-thiadiazin-5-yl)acetate
• IUPAC Traditional name: methyl 2-(2-amino-6H-1,3,4-thiadiazin-5-yl)acetate
• Synonyms: Methyl (2-amino-6H-1,3,4-thiadiazin-5-yl)acetate hydrochloride

Database IDs

• MDL Number: MFCD07755138
• PubChem SID: 162101305
• PubChem CID: 7140196

CALCULATED PROPERTIES

• Acid pKa: 16.84823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0019782986
• LogD (pH = 7.4): 0.0038831523
• Log P: 0.003958408
• Molar Refractivity: 45.918 cm^3
• Polarizability: 17.592583 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.125

Product Information

• Purity: 95+%
• Salt Data: HCl