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1119280-66-8 molecular structure
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2-chloro-5H-pyrrolo[3,2-d]pyrimidine

ChemBase ID: 63462
Molecular Formular: C6H4ClN3
Molecular Mass: 153.56906
Monoisotopic Mass: 153.00937482
SMILES and InChIs

SMILES:
c1c2c(cc[nH]2)nc(Cl)n1
Canonical SMILES:
Clc1nc2cc[nH]c2cn1
InChI:
InChI=1S/C6H4ClN3/c7-6-9-3-5-4(10-6)1-2-8-5/h1-3,8H
InChIKey:
LWPPASWKWXDDFK-UHFFFAOYSA-N

Cite this record

CBID:63462 http://www.chembase.cn/molecule-63462.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5H-pyrrolo[3,2-d]pyrimidine
IUPAC Traditional name
2-chloro-5H-pyrrolo[3,2-d]pyrimidine
Synonyms
2-Chloro-5H-pyrrolo[3,2-d]pyrimidine
CAS Number
1119280-66-8
MDL Number
MFCD11869949
PubChem SID
162029201
PubChem CID
45789986

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45789986 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.084467  H Acceptors
H Donor LogD (pH = 5.5) 1.4423745 
LogD (pH = 7.4) 1.4428906  Log P 1.4428982 
Molar Refractivity 38.9354 cm3 Polarizability 15.745887 Å3
Polar Surface Area 41.57 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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