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149877-41-8 molecular structure
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N'-(2-methoxy-4-phenylphenyl)(propan-2-yloxy)carbohydrazide

ChemBase ID: 157437
Molecular Formular: C17H20N2O3
Molecular Mass: 300.3523
Monoisotopic Mass: 300.14739251
SMILES and InChIs

SMILES:
CC(C)OC(=O)NNc1ccc(cc1OC)c1ccccc1
Canonical SMILES:
COc1cc(ccc1NNC(=O)OC(C)C)c1ccccc1
InChI:
InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-10-9-14(11-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)
InChIKey:
MLACKAKJFLATJP-UHFFFAOYSA-N

Cite this record

CBID:157437 http://www.chembase.cn/molecule-157437.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N'-(2-methoxy-4-phenylphenyl)(propan-2-yloxy)carbohydrazide
IUPAC Traditional name
N'-(2-methoxy-4-phenylphenyl)isopropoxycarbohydrazide
Synonyms
N′-(4-Methoxybiphenyl-3-yl)hydrazinecarboxylic acid isopropyl ester
Bifenazate
N′-(4-甲氧基联苯-3-基)肼羧酸异丙酯
联苯肼酯
CAS Number
149877-41-8
EC Number
442-820-5
MDL Number
MFCD03792817
Beilstein Number
9632665
PubChem SID
162251574
PubChem CID
71312491

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
32504 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312491 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.825605  H Acceptors
H Donor LogD (pH = 5.5) 3.954143 
LogD (pH = 7.4) 3.9541428  Log P 3.954143 
Molar Refractivity 86.5369 cm3 Polarizability 34.1949 Å3
Polar Surface Area 59.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36-43 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317-H319-H400 expand Show data source
GHS Precautionary statements
P273-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C17H20N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 32504 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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