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908287-21-8 molecular structure
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4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

ChemBase ID: 63391
Molecular Formular: C7H4ClN3O
Molecular Mass: 181.57916
Monoisotopic Mass: 181.00428944
SMILES and InChIs

SMILES:
c1(Cl)c2c([nH]cc2C=O)ncn1
Canonical SMILES:
O=Cc1c[nH]c2c1c(Cl)ncn2
InChI:
InChI=1S/C7H4ClN3O/c8-6-5-4(2-12)1-9-7(5)11-3-10-6/h1-3H,(H,9,10,11)
InChIKey:
SEGITDCEHFAQNG-UHFFFAOYSA-N

Cite this record

CBID:63391 http://www.chembase.cn/molecule-63391.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
IUPAC Traditional name
4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
Synonyms
4-Chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
CAS Number
908287-21-8
MDL Number
MFCD12406099
PubChem SID
162029130
PubChem CID
56763828

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56763828 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.6038065  H Acceptors
H Donor LogD (pH = 5.5) 1.0441146 
LogD (pH = 7.4) 1.052292  Log P 1.0526837 
Molar Refractivity 46.2115 cm3 Polarizability 16.98745 Å3
Polar Surface Area 58.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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