2-amino-6H-1,3,4-thiadiazine-5-carboxylic acid hydrochloride

• ChemBase ID: 63744
• Molecular Formular: C4H6ClN3O2S
• Molecular Mass: 195.62734
• Monoisotopic Mass: 194.98692513
• SMILES: C1(=NN=C(SC1)N)C(=O)O.Cl
• Canonical SMILES: NC1=NN=C(CS1)C(=O)O.Cl
• InChI: InChI=1S/C4H5N3O2S.ClH/c5-4-7-6-2(1-10-4)3(8)9;/h1H2,(H2,5,7)(H,8,9);1H
• InChIKey: KEGHTJPIWPZANP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1171535-57-1
• MDL Number: MFCD06244879
• PubChem SID: 162029483
• PubChem CID: 17036805

CALCULATED PROPERTIES

• Acid pKa: 2.9129937
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.24456
• LogD (pH = 7.4): -3.4965405
• Log P: -0.83789134
• Molar Refractivity: 36.5997 cm^3
• Polarizability: 13.730229 Å^3
• Polar Surface Area: 88.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%