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944901-13-7 molecular structure
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2-(propan-2-yl)pyrimidine-4-carbaldehyde

ChemBase ID: 143838
Molecular Formular: C8H10N2O
Molecular Mass: 150.1778
Monoisotopic Mass: 150.07931295
SMILES and InChIs

SMILES:
CC(C)c1nccc(n1)C=O
Canonical SMILES:
O=Cc1ccnc(n1)C(C)C
InChI:
InChI=1S/C8H10N2O/c1-6(2)8-9-4-3-7(5-11)10-8/h3-6H,1-2H3
InChIKey:
IXTUBCRXFCUJQX-UHFFFAOYSA-N

Cite this record

CBID:143838 http://www.chembase.cn/molecule-143838.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(propan-2-yl)pyrimidine-4-carbaldehyde
IUPAC Traditional name
2-isopropylpyrimidine-4-carbaldehyde
Synonyms
2-Isopropyl-4-pyrimidinecarbaldehyde
2-isopropyl-4-pyrimidinecarbaldehyde
2-(PROPAN-2-YL)PYRIMIDINE-4-CARBALDEHYDE
CAS Number
944901-13-7
MDL Number
MFCD10696974
PubChem SID
162238055
PubChem CID
28065128

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 28065128 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.222551  LogD (pH = 7.4) 2.2225604 
Log P 2.2225606  Molar Refractivity 42.7469 cm3
Polarizability 15.892046 Å3 Polar Surface Area 42.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C8H10N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00311 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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