ethyl 2-amino-6H-1,3,4-thiadiazine-5-carboxylate hydrochloride

• ChemBase ID: 63745
• Molecular Formular: C6H10ClN3O2S
• Molecular Mass: 223.6805
• Monoisotopic Mass: 223.01822526
• SMILES: C1(=NN=C(SC1)N)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)C1=NN=C(SC1)N.Cl
• InChI: InChI=1S/C6H9N3O2S.ClH/c1-2-11-5(10)4-3-12-6(7)9-8-4;/h2-3H2,1H3,(H2,7,9);1H
• InChIKey: RCYOJOMNQNAQIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-6H-1,3,4-thiadiazine-5-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-6H-1,3,4-thiadiazine-5-carboxylate hydrochloride
• Synonyms: 2-Amino-6H-[1,3,4]thiadiazine-5-carboxylic acid ethyl ester hydrochloride

Database IDs

• MDL Number: MFCD19443906
• PubChem SID: 162029484
• PubChem CID: 66521711

CALCULATED PROPERTIES

• Acid pKa: 15.436877
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6576915
• LogD (pH = 7.4): 0.66141766
• Log P: 0.6614654
• Molar Refractivity: 46.1174 cm^3
• Polarizability: 17.592716 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%