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40611-79-8 molecular structure
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methyl 4-formyl-1H-pyrrole-2-carboxylate

ChemBase ID: 43128
Molecular Formular: C7H7NO3
Molecular Mass: 153.13538
Monoisotopic Mass: 153.04259309
SMILES and InChIs

SMILES:
c1([nH]cc(c1)C=O)C(=O)OC
Canonical SMILES:
COC(=O)c1cc(c[nH]1)C=O
InChI:
InChI=1S/C7H7NO3/c1-11-7(10)6-2-5(4-9)3-8-6/h2-4,8H,1H3
InChIKey:
MIBDQVZPRVDXQP-UHFFFAOYSA-N

Cite this record

CBID:43128 http://www.chembase.cn/molecule-43128.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-formyl-1H-pyrrole-2-carboxylate
IUPAC Traditional name
methyl 4-formyl-1H-pyrrole-2-carboxylate
Synonyms
Methyl 4-formyl-1H-pyrrole-2-carboxylate
CAS Number
40611-79-8
MDL Number
MFCD02179575
PubChem SID
162047891
PubChem CID
640310

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.668009  H Acceptors
H Donor LogD (pH = 5.5) 0.68908197 
LogD (pH = 7.4) 0.6868608  Log P 0.68911034 
Molar Refractivity 39.3036 cm3 Polarizability 14.4299135 Å3
Polar Surface Area 59.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
124 - 125 °C expand Show data source
124 - 126°C expand Show data source
124-125°C expand Show data source
Hydrophobicity(logP)
0.744 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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