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210631-68-8 molecular structure
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4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methanesulfonyl-2-methylbenzoyl]-1-methyl-1H-pyrazol-5-ol

ChemBase ID: 156996
Molecular Formular: C16H17N3O5S
Molecular Mass: 363.38828
Monoisotopic Mass: 363.08889166
SMILES and InChIs

SMILES:
Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C
Canonical SMILES:
Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C
InChI:
InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,21H,6-7H2,1-3H3
InChIKey:
IYMLUHWAJFXAQP-UHFFFAOYSA-N

Cite this record

CBID:156996 http://www.chembase.cn/molecule-156996.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methanesulfonyl-2-methylbenzoyl]-1-methyl-1H-pyrazol-5-ol
IUPAC Traditional name
4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methanesulfonyl-2-methylbenzoyl]-2-methylpyrazol-3-ol
Synonyms
[3-(4,5-Dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)phenyl](5-hydroxy-1-methyl-1H-pyrazol-4-yl)methanone
Topramezone
[3-(4,5-二氢-3-异噁唑基)-2-甲基-4-(甲磺酰)苯基](5-羟基-1-甲基-1H-吡唑-4-基)甲酮
吡草磺
CAS Number
210631-68-8
MDL Number
MFCD09953760
PubChem SID
162251133
PubChem CID
11302979

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
34225 external link Add to cart Please log in.
Data Source Data ID
PubChem 11302979 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.5215774  H Acceptors
H Donor LogD (pH = 5.5) 1.2545115 
LogD (pH = 7.4) 0.16503158  Log P 1.5333443 
Molar Refractivity 102.663 cm3 Polarizability 35.21355 Å3
Polar Surface Area 110.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
61-50/53 expand Show data source
Safety Statements
53-45-60-61 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H360-H410 expand Show data source
GHS Precautionary statements
P201-P273-P308 + P313-P501 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C16H17N3O5S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 34225 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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