3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid

• ChemBase ID: 51004
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: C(=O)(c1cc2c(SCCN2)cc1)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)NCCS2
• InChI: InChI=1S/C9H9NO2S/c11-9(12)6-1-2-8-7(5-6)10-3-4-13-8/h1-2,5,10H,3-4H2,(H,11,12)
• InChIKey: JRFXEJOUIZOYPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
• IUPAC Traditional name: 3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
• Synonyms: 3,4-Dihydro-2H-1,4-benzothiazine-6-carboxylic acid

Database IDs

• CAS Number: 226259-31-0
• MDL Number: MFCD14584825
• PubChem SID: 162055767
• PubChem CID: 17796744

CALCULATED PROPERTIES

• Acid pKa: 4.860967
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5107703
• LogD (pH = 7.4): -1.2522768
• Log P: 1.0778989
• Molar Refractivity: 54.5011 cm^3
• Polarizability: 19.808672 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 210 °C; 209-210°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%