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54503-94-5 molecular structure
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4-chloro-6-(morpholin-4-yl)pyrimidine-5-carbaldehyde

ChemBase ID: 40668
Molecular Formular: C9H10ClN3O2
Molecular Mass: 227.6476
Monoisotopic Mass: 227.04615426
SMILES and InChIs

SMILES:
c1(c(c(ncn1)Cl)C=O)N1CCOCC1
Canonical SMILES:
O=Cc1c(ncnc1Cl)N1CCOCC1
InChI:
InChI=1S/C9H10ClN3O2/c10-8-7(5-14)9(12-6-11-8)13-1-3-15-4-2-13/h5-6H,1-4H2
InChIKey:
YGFLPSPKKFXHHX-UHFFFAOYSA-N

Cite this record

CBID:40668 http://www.chembase.cn/molecule-40668.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-6-(morpholin-4-yl)pyrimidine-5-carbaldehyde
IUPAC Traditional name
4-chloro-6-(morpholin-4-yl)pyrimidine-5-carbaldehyde
Synonyms
4-Chloro-6-(morpholin-4-yl)pyrimidine-5-carboxaldehyde
4-Chloro-6-morpholino-5-pyrimidinecarbaldehyde
CAS Number
54503-94-5
MDL Number
MFCD04124789
PubChem SID
162045431
PubChem CID
3406180

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3406180 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0703115  LogD (pH = 7.4) 1.0704588 
Log P 1.0704606  Molar Refractivity 58.989 cm3
Polarizability 20.97607 Å3 Polar Surface Area 55.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
94 - 96 °C expand Show data source
94-96°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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