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6270-74-2 molecular structure
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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 and InChIs

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

Cite this record

CBID:12704 http://www.chembase.cn/molecule-12704.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
6270-74-2
MDL Number
MFCD00087524
PubChem SID
160976011
24882335
PubChem CID
234937

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8541193  H Acceptors
H Donor LogD (pH = 5.5) -0.49382463 
LogD (pH = 7.4) -2.080572  Log P 1.1561208 
Molar Refractivity 57.7977 cm3 Polarizability 21.771658 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
182-186 °C(lit.) expand Show data source
185-190°C expand Show data source
188 - 190°C expand Show data source
Hydrophobicity(logP)
0.795 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
43 expand Show data source
Safety Statements
26-37 expand Show data source
36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H317 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C10H9NO3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 630705 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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