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376395-32-3 molecular structure
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2,5-diethyl 1-benzyl-3,4-dihydroxy-1H-pyrrole-2,5-dicarboxylate

ChemBase ID: 152887
Molecular Formular: C17H19NO6
Molecular Mass: 333.33586
Monoisotopic Mass: 333.12123733
SMILES and InChIs

SMILES:
CCOC(=O)c1c(c(c(n1Cc1ccccc1)C(=O)OCC)O)O
Canonical SMILES:
CCOC(=O)c1c(O)c(c(n1Cc1ccccc1)C(=O)OCC)O
InChI:
InChI=1S/C17H19NO6/c1-3-23-16(21)12-14(19)15(20)13(17(22)24-4-2)18(12)10-11-8-6-5-7-9-11/h5-9,19-20H,3-4,10H2,1-2H3
InChIKey:
AXYCCUUFBQELMR-UHFFFAOYSA-N

Cite this record

CBID:152887 http://www.chembase.cn/molecule-152887.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-diethyl 1-benzyl-3,4-dihydroxy-1H-pyrrole-2,5-dicarboxylate
IUPAC Traditional name
2,5-diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
Synonyms
Diethyl 1-benzyl-3,4-dihydroxy-1H-pyrrole-2,5-dicarboxylate
1-苄基-3,4-二羟基-1H-吡咯-2,5-二羧酸乙酯
CAS Number
376395-32-3
MDL Number
MFCD05664246
PubChem SID
162247030
24874768
PubChem CID
54682554

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
571903 external link Add to cart Please log in.
Data Source Data ID
PubChem 54682554 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.481104  H Acceptors
H Donor LogD (pH = 5.5) 4.25428 
LogD (pH = 7.4) 4.2211347  Log P 4.2547207 
Molar Refractivity 87.5907 cm3 Polarizability 33.20809 Å3
Polar Surface Area 97.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
143-146 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C17H19NO6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 571903 external link
Application
Starting material for substituted 3,4-ethylenedioxypyrroles.
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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