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148528-45-4 molecular structure
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2,5-dimethyl 1-benzyl-3,4-dihydroxy-1H-pyrrole-2,5-dicarboxylate

ChemBase ID: 805371
Molecular Formular: C15H15NO6
Molecular Mass: 305.2827
Monoisotopic Mass: 305.08993721
SMILES and InChIs

SMILES:
n1(c(c(c(c1C(=O)OC)O)O)C(=O)OC)Cc1ccccc1
Canonical SMILES:
COC(=O)c1c(O)c(c(n1Cc1ccccc1)C(=O)OC)O
InChI:
InChI=1S/C15H15NO6/c1-21-14(19)10-12(17)13(18)11(15(20)22-2)16(10)8-9-6-4-3-5-7-9/h3-7,17-18H,8H2,1-2H3
InChIKey:
BWSGIPNBEQVHHN-UHFFFAOYSA-N

Cite this record

CBID:805371 http://www.chembase.cn/molecule-805371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethyl 1-benzyl-3,4-dihydroxy-1H-pyrrole-2,5-dicarboxylate
IUPAC Traditional name
2,5-dimethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
Synonyms
2,5-DIMETHYL 1-BENZYL-3,4-DIHYDROXY-1H-PYRROLE-2,5-DICARBOXYLATE
CAS Number
148528-45-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O22668 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O22668 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.48412  H Acceptors
H Donor LogD (pH = 5.5) 3.5406675 
LogD (pH = 7.4) 3.5077415  Log P 3.5411046 
Molar Refractivity 78.0935 cm3 Polarizability 29.55149 Å3
Polar Surface Area 97.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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