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921939-12-0 molecular structure
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2-(thiophen-2-yl)pyrimidine-5-carbaldehyde

ChemBase ID: 77507
Molecular Formular: C9H6N2OS
Molecular Mass: 190.22174
Monoisotopic Mass: 190.02008382
SMILES and InChIs

SMILES:
n1c(ncc(c1)C=O)c1cccs1
Canonical SMILES:
O=Cc1cnc(nc1)c1cccs1
InChI:
InChI=1S/C9H6N2OS/c12-6-7-4-10-9(11-5-7)8-2-1-3-13-8/h1-6H
InChIKey:
DCIBDJAGZUQNKM-UHFFFAOYSA-N

Cite this record

CBID:77507 http://www.chembase.cn/molecule-77507.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(thiophen-2-yl)pyrimidine-5-carbaldehyde
IUPAC Traditional name
2-(thiophen-2-yl)pyrimidine-5-carbaldehyde
Synonyms
2-(Thien-2-yl)pyrimidine-5-carboxaldehyde 97%
2-thien-2-ylpyrimidine-5-carbaldehyde
2-(2-thienyl)-5-pyrimidinecarbaldehyde
CAS Number
921939-12-0
MDL Number
MFCD09817553
PubChem SID
162042379
PubChem CID
24229730

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229730 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7454579  LogD (pH = 7.4) 1.7454584 
Log P 1.7454584  Molar Refractivity 61.6073 cm3
Polarizability 19.39306 Å3 Polar Surface Area 42.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
183-184°C expand Show data source
Storage Warning
Toxic/Harmful expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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