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

• ChemBase ID: 12704
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: c1ccc2c(c1)NC(=O)C(S2)CC(=O)O
• Canonical SMILES: OC(=O)CC1Sc2ccccc2NC1=O
• InChI: InChI=1S/C10H9NO3S/c12-9(13)5-8-10(14)11-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H,11,14)(H,12,13)
• InChIKey: QWXLTZQRYJBZQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid
• IUPAC Traditional name: (3-oxo-2,4-dihydro-1,4-benzothiazin-2-yl)acetic acid
• Synonyms: 2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazin-2-yl)acetic acid; (3-Oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid; 3,4-Dihydro-3-oxo-2H-(1,4)-benzothiazin-2-ylacetic acid; (3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid; 3,4-Dihydro-3-oxo-2H-1,4-benzothiazine-2-acetic acid; 3-Oxo-3,4-dihydro-2H-1,4-benzothiazine-2-acetic acid; 3,4-二氢-3-氧-2H-(1,4)-苯噻嗪-2-乙酸; 3,4-二氢-3-氧-2H-1,4-苯噻嗪-2-乙酸

Database IDs

• CAS Number: 6270-74-2
• MDL Number: MFCD00087524
• PubChem SID: 24882335; 160976011
• PubChem CID: 234937

CALCULATED PROPERTIES

• Acid pKa: 3.8541193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.49382463
• LogD (pH = 7.4): -2.080572
• Log P: 1.1561208
• Molar Refractivity: 57.7977 cm^3
• Polarizability: 21.771658 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-186 °C(lit.); 185-190°C; 188 - 190°C
• Hydrophobicity(logP): 0.795

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 43
• Safety Statements: 26-37; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H317
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C10H9NO3S

DETAILS

Sigma Aldrich - 630705

Packaging
5 g in glass bottle