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152120-55-3 molecular structure
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benzyl N-({[(benzyloxy)carbonyl]imino}(1H-pyrazol-1-yl)methyl)carbamate

ChemBase ID: 69971
Molecular Formular: C20H18N4O4
Molecular Mass: 378.38132
Monoisotopic Mass: 378.13280508
SMILES and InChIs

SMILES:
C(=O)(/N=C(\n1nccc1)/NC(=O)OCc1ccccc1)OCc1ccccc1
Canonical SMILES:
O=C(N/C(=N/C(=O)OCc1ccccc1)/n1cccn1)OCc1ccccc1
InChI:
InChI=1S/C20H18N4O4/c25-19(27-14-16-8-3-1-4-9-16)22-18(24-13-7-12-21-24)23-20(26)28-15-17-10-5-2-6-11-17/h1-13H,14-15H2,(H,22,23,25,26)
InChIKey:
NRBUVVTTYMTSKM-UHFFFAOYSA-N

Cite this record

CBID:69971 http://www.chembase.cn/molecule-69971.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl N-({[(benzyloxy)carbonyl]imino}(1H-pyrazol-1-yl)methyl)carbamate
benzyl N-[(1Z)-{[(benzyloxy)carbonyl]imino}(1H-pyrazol-1-yl)methyl]carbamate
IUPAC Traditional name
benzyl N-({[(benzyloxy)carbonyl]imino}(pyrazol-1-yl)methyl)carbamate
benzyl N-[(1Z)-{[(benzyloxy)carbonyl]imino}(pyrazol-1-yl)methyl]carbamate
Synonyms
N,N′-di-Z-1H-pyrazole-1-carbamidine
N,N′-Bis(benzyloxycarbonyl)-1H-pyrazole-1-carboxamidine
Benzyl ((((benzyloxy)carbonyl)amino)-(1H-pyrazol-1-yl)methylene)carbamate
N,N'-双(苄氧羰基)-1H-吡唑-1-甲脒
N,N′-双(苄氧羰基)-1H-吡唑-1-甲脒
CAS Number
152120-55-3
MDL Number
MFCD02683516
MFCD02092983
Beilstein Number
7779041
PubChem SID
162035696
24880275
24867507
PubChem CID
6371643

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6371643 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.317802  H Acceptors
H Donor LogD (pH = 5.5) 3.5464425 
LogD (pH = 7.4) 3.5419114  Log P 3.54653 
Molar Refractivity 111.7686 cm3 Polarizability 38.936935 Å3
Polar Surface Area 94.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
87-91 °C(lit.) expand Show data source
90-96 °C 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
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
TSCA Listed
false 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (TLC) expand Show data source
95+% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C20H18N4O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 439428 external link
Packaging
1, 5 g in glass bottle
Sigma Aldrich - 56605 external link
Other Notes
Reagent for solution and solid-phase guanylation of amines to bis-Z-guanidine1†2,3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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