methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetate

• ChemBase ID: 134579
• Molecular Formular: C11H11NO3S
• Molecular Mass: 237.27494
• Monoisotopic Mass: 237.04596422
• SMILES: COC(=O)CC1C(=O)Nc2ccccc2S1
• Canonical SMILES: COC(=O)CC1Sc2ccccc2NC1=O
• InChI: InChI=1S/C11H11NO3S/c1-15-10(13)6-9-11(14)12-7-4-2-3-5-8(7)16-9/h2-5,9H,6H2,1H3,(H,12,14)
• InChIKey: ZAQAENJTGPJUEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(3-oxo-2,4-dihydro-1,4-benzothiazin-2-yl)acetate
• Synonyms: 3-Oxo-3,4-dihydro-2H-1,4-benzothiazine-2-acetic acid methyl ester; Methyl [2H-1,4-benzothiazin-3(4H)-one-2-yl]acetate; Methyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-2-acetate; Methyl [2H-1,4-benzothiazin-3(4H)-one-2-yl] acetate; 甲基 3,4-二氢-3-氧-2H-1,4-苯噻嗪-2-醋酸酯; [2H-1,4-苯并噻嗪-3(4H)-酮-2-基]乙酸甲酯

Database IDs

• CAS Number: 7556-63-0
• MDL Number: MFCD00087156
• PubChem SID: 24879095; 162228855
• PubChem CID: 651862

CALCULATED PROPERTIES

• Acid pKa: 12.563963
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3020148
• LogD (pH = 7.4): 1.302012
• Log P: 1.3020148
• Molar Refractivity: 62.5668 cm^3
• Polarizability: 23.846924 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 141-142°C; 143-147 °C(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H11NO3S