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114834-04-7 molecular structure
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4-chloro-2-(1H-imidazol-1-yl)pyrimidine

ChemBase ID: 803897
Molecular Formular: C7H5ClN4
Molecular Mass: 180.5944
Monoisotopic Mass: 180.02027386
SMILES and InChIs

SMILES:
c1c(nc(nc1)n1cncc1)Cl
Canonical SMILES:
Clc1ccnc(n1)n1cncc1
InChI:
InChI=1S/C7H5ClN4/c8-6-1-2-10-7(11-6)12-4-3-9-5-12/h1-5H
InChIKey:
DCQGLKJULMYXAV-UHFFFAOYSA-N

Cite this record

CBID:803897 http://www.chembase.cn/molecule-803897.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-(1H-imidazol-1-yl)pyrimidine
IUPAC Traditional name
4-chloro-2-(imidazol-1-yl)pyrimidine
Synonyms
2-(IMIDAZOL-1-YL)-4-CHLOROPYRIMIDINE
CAS Number
114834-04-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O20631 external link Add to cart
Data Source Data ID Price
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AJA-O20631 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9136734  LogD (pH = 7.4) 1.298862 
Log P 1.3159078  Molar Refractivity 56.4828 cm3
Polarizability 16.954 Å3 Polar Surface Area 43.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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