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152120-62-2 molecular structure
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benzyl N-(1H-pyrazole-1-carboximidoyl)carbamate

ChemBase ID: 148479
Molecular Formular: C12H12N4O2
Molecular Mass: 244.24928
Monoisotopic Mass: 244.09602564
SMILES and InChIs

SMILES:
c1ccc(cc1)COC(=O)NC(=N)n1cccn1
Canonical SMILES:
O=C(NC(=N)n1cccn1)OCc1ccccc1
InChI:
InChI=1S/C12H12N4O2/c13-11(16-8-4-7-14-16)15-12(17)18-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,15,17)
InChIKey:
BXUMISWXFKCEIA-UHFFFAOYSA-N

Cite this record

CBID:148479 http://www.chembase.cn/molecule-148479.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl N-(1H-pyrazole-1-carboximidoyl)carbamate
IUPAC Traditional name
benzyl N-(pyrazole-1-carboximidoyl)carbamate
Synonyms
Benzyl N-[imino(1-pyrazolyl)methyl]carbamate
Z-1H-pyrazole-1-carboxamidine
N-(Benzyloxycarbonyl)-1H-pyrazole-1-carboxamidine
N-Z-1H-pyrazole-1-carboxamidine
N-Benzyloxycarbonyl-1H-pyrazole-1-carboxamidine
N-[亚氨基(1-吡唑基)甲基]氨基甲酸苄酯
Z-1H-吡唑-1-甲脒
N-(苄氧羰基)-1H-吡唑-1-甲脒
N-苄氧基羰基-1H-吡唑-1-甲脒
CAS Number
152120-62-2
MDL Number
MFCD00274657
PubChem SID
162242654
24868717
PubChem CID
11857377

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11857377 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.700689  H Acceptors
H Donor LogD (pH = 5.5) 1.6370808 
LogD (pH = 7.4) 1.6639485  Log P 1.6662608 
Molar Refractivity 86.5814 cm3 Polarizability 24.896519 Å3
Polar Surface Area 80.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
106-110 °C(lit.) expand Show data source
106-110°C expand Show data source
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
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
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
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C12H12N4O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 452661 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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