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944902-13-0 molecular structure
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4-chloropyrimidine-2-carbaldehyde

ChemBase ID: 803908
Molecular Formular: C5H3ClN2O
Molecular Mass: 142.54312
Monoisotopic Mass: 141.99339041
SMILES and InChIs

SMILES:
c1c(nc(nc1)C=O)Cl
Canonical SMILES:
Clc1ccnc(n1)C=O
InChI:
InChI=1S/C5H3ClN2O/c6-4-1-2-7-5(3-9)8-4/h1-3H
InChIKey:
SMUCDOCTYSKXDR-UHFFFAOYSA-N

Cite this record

CBID:803908 http://www.chembase.cn/molecule-803908.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloropyrimidine-2-carbaldehyde
IUPAC Traditional name
4-chloropyrimidine-2-carbaldehyde
Synonyms
4-CHLOROPYRIMIDINE-2-CARBALDEHYDE
CAS Number
944902-13-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O20650 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O20650 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) 1.6937846  LogD (pH = 7.4) 1.6937891 
Log P 1.6937892  Molar Refractivity 34.8201 cm3
Polarizability 12.4816675 Å3 Polar Surface Area 42.85 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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