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1243346-92-0 molecular structure
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4-chloro-7H-pyrrolo[2,3-d]pyrimidine hydrochloride

ChemBase ID: 164167
Molecular Formular: C6H5Cl2N3
Molecular Mass: 190.03
Monoisotopic Mass: 188.98605254
SMILES and InChIs

SMILES:
c1(ncnc2c1cc[nH]2)Cl.Cl
Canonical SMILES:
Clc1ncnc2c1cc[nH]2.Cl
InChI:
InChI=1S/C6H4ClN3.ClH/c7-5-4-1-2-8-6(4)10-3-9-5;/h1-3H,(H,8,9,10);1H
InChIKey:
PEBOURCSCAMADU-UHFFFAOYSA-N

Cite this record

CBID:164167 http://www.chembase.cn/molecule-164167.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 hydrochloride
IUPAC Traditional name
4-chloro-7H-pyrrolo[2,3-d]pyrimidine hydrochloride
Synonyms
4-Chloro-1H-pyrrolo[2,3-d]pyrimidine Hydrochloride
4-Chloropyrrolo[2,3-d]pyrimidine Hydrochloride
NSC 64952 Hydrochloride
6-Chloro-7-deazapurine Hydrochloride
CAS Number
1243346-92-0
PubChem SID
162258302
PubChem CID
71314707

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C365176 external link Add to cart
PubChem 71314707 external link
Data Source Data ID Price
TRC
C365176 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314707 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.275963  H Acceptors
H Donor LogD (pH = 5.5) 1.3120469 
LogD (pH = 7.4) 1.3398147  Log P 1.3401814 
Molar Refractivity 39.6275 cm3 Polarizability 15.043498 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Greenish Grey Solid expand Show data source
Melting Point
>150°C (dec) expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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