3,4-dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid

• ChemBase ID: 43884
• Molecular Formular: C6H7NO4S
• Molecular Mass: 189.18908
• Monoisotopic Mass: 189.00957871
• SMILES: C1(=CSCC(N1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C1CSC=C(N1)C(=O)O
• InChI: InChI=1S/C6H7NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h1,4,7H,2H2,(H,8,9)(H,10,11)
• InChIKey: PKFNRZOFABOFSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid
• IUPAC Traditional name: 3,4-dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid
• Synonyms: 3,4-Dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid

Database IDs

• CAS Number: 86360-62-5
• MDL Number: MFCD08689755
• PubChem SID: 162048647
• PubChem CID: 135203

CALCULATED PROPERTIES

• Acid pKa: 3.470155
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.9121602
• LogD (pH = 7.4): -7.057914
• Log P: -0.69817555
• Molar Refractivity: 42.6041 cm^3
• Polarizability: 16.261354 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 195 (dec) °C; 190-195°C(dec); 190-195(dec.)°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%