2-(3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid

• ChemBase ID: 256853
• Molecular Formular: C10H11NO2S
• Molecular Mass: 209.26484
• Monoisotopic Mass: 209.0510496
• SMILES: S1c2c(NCC1CC(=O)O)cccc2
• Canonical SMILES: OC(=O)CC1CNc2c(S1)cccc2
• InChI: InChI=1S/C10H11NO2S/c12-10(13)5-7-6-11-8-3-1-2-4-9(8)14-7/h1-4,7,11H,5-6H2,(H,12,13)
• InChIKey: WHXREQRBHITPQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid
• IUPAC Traditional name: 3,4-dihydro-2H-1,4-benzothiazin-2-ylacetic acid
• Synonyms: 3,4-dihydro-2H-1,4-benzothiazin-2-ylacetic acid

Database IDs

• MDL Number: MFCD11099497
• PubChem SID: 164312763
• PubChem CID: 43810666

CALCULATED PROPERTIES

• Acid pKa: 3.3766663
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17047665
• LogD (pH = 7.4): -1.5113986
• Log P: 0.71077836
• Molar Refractivity: 57.6713 cm^3
• Polarizability: 21.671717 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.618

Product Information

• Purity: 95%