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1023812-90-9 molecular structure
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2-tert-butylpyridine-4-carbaldehyde

ChemBase ID: 804217
Molecular Formular: C10H13NO
Molecular Mass: 163.21632
Monoisotopic Mass: 163.09971404
SMILES and InChIs

SMILES:
c1(cc(ncc1)C(C)(C)C)C=O
Canonical SMILES:
O=Cc1ccnc(c1)C(C)(C)C
InChI:
InChI=1S/C10H13NO/c1-10(2,3)9-6-8(7-12)4-5-11-9/h4-7H,1-3H3
InChIKey:
SDZDTMNDMLTMKX-UHFFFAOYSA-N

Cite this record

CBID:804217 http://www.chembase.cn/molecule-804217.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-tert-butylpyridine-4-carbaldehyde
IUPAC Traditional name
2-tert-butylpyridine-4-carbaldehyde
Synonyms
2-TERT-BUTYLISONICOTINALDEHYDE
CAS Number
1023812-90-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21084 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21084 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) 2.3958657  LogD (pH = 7.4) 2.398943 
Log P 2.3989823  Molar Refractivity 48.779 cm3
Polarizability 18.612907 Å3 Polar Surface Area 29.96 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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