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1016241-80-7 molecular structure
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4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

ChemBase ID: 63390
Molecular Formular: C7H4ClN3O2
Molecular Mass: 197.57856
Monoisotopic Mass: 196.99920406
SMILES and InChIs

SMILES:
c1nc(Cl)c2cc(C(=O)O)[nH]c2n1
Canonical SMILES:
OC(=O)c1cc2c([nH]1)ncnc2Cl
InChI:
InChI=1S/C7H4ClN3O2/c8-5-3-1-4(7(12)13)11-6(3)10-2-9-5/h1-2H,(H,12,13)(H,9,10,11)
InChIKey:
NXTZXTJRFVPNNX-UHFFFAOYSA-N

Cite this record

CBID:63390 http://www.chembase.cn/molecule-63390.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-6-carboxylic acid
IUPAC Traditional name
4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
Synonyms
4-Chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CAS Number
1016241-80-7
MDL Number
MFCD11518907
PubChem SID
162029129
PubChem CID
45789734

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45789734 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2769635  H Acceptors
H Donor LogD (pH = 5.5) -0.99356127 
LogD (pH = 7.4) -2.415019  Log P -0.0026761242 
Molar Refractivity 46.7612 cm3 Polarizability 17.493784 Å3
Polar Surface Area 78.87 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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