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337904-94-6 molecular structure
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tert-butyl N-(5-formylpyridin-3-yl)carbamate

ChemBase ID: 813964
Molecular Formular: C11H14N2O3
Molecular Mass: 222.24046
Monoisotopic Mass: 222.10044232
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)c1cncc(c1)C=O
Canonical SMILES:
O=Cc1cncc(c1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-9-4-8(7-14)5-12-6-9/h4-7H,1-3H3,(H,13,15)
InChIKey:
YHDQFBOFYIYCLF-UHFFFAOYSA-N

Cite this record

CBID:813964 http://www.chembase.cn/molecule-813964.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(5-formylpyridin-3-yl)carbamate
IUPAC Traditional name
tert-butyl N-(5-formylpyridin-3-yl)carbamate
Synonyms
tert-butyl 5-formylpyridin-3-ylcarbamate
CAS Number
337904-94-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36082 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36082 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.226586  H Acceptors
H Donor LogD (pH = 5.5) 1.3776795 
LogD (pH = 7.4) 1.3790137  Log P 1.3790369 
Molar Refractivity 60.7773 cm3 Polarizability 22.458433 Å3
Polar Surface Area 68.29 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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