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MFCD08445655 molecular structure
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tert-butyl 2,6-dichloropyridine-4-carboxylate

ChemBase ID: 91118
Molecular Formular: C10H11Cl2NO2
Molecular Mass: 248.10584
Monoisotopic Mass: 247.01668396
SMILES and InChIs

SMILES:
n1c(cc(cc1Cl)C(=O)OC(C)(C)C)Cl
Canonical SMILES:
O=C(c1cc(Cl)nc(c1)Cl)OC(C)(C)C
InChI:
InChI=1S/C10H11Cl2NO2/c1-10(2,3)15-9(14)6-4-7(11)13-8(12)5-6/h4-5H,1-3H3
InChIKey:
PLRVIRHWKQKSAK-UHFFFAOYSA-N

Cite this record

CBID:91118 http://www.chembase.cn/molecule-91118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2,6-dichloropyridine-4-carboxylate
IUPAC Traditional name
tert-butyl 2,6-dichloropyridine-4-carboxylate
Synonyms
tert-Butyl 2,6-dichloroisonicotinate
MDL Number
MFCD08445655
PubChem SID
162077822
PubChem CID
22594123

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR6618 external link Add to cart Please log in.
Data Source Data ID
PubChem 22594123 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4614537  LogD (pH = 7.4) 3.4614537 
Log P 3.4614537  Molar Refractivity 61.4642 cm3
Polarizability 23.336487 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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