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1333319-77-9 molecular structure
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3-(diethoxymethyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

ChemBase ID: 796503
Molecular Formular: C16H26BNO4
Molecular Mass: 307.19294
Monoisotopic Mass: 307.19548872
SMILES and InChIs

SMILES:
n1cc(cc(c1)B1OC(C(O1)(C)C)(C)C)C(OCC)OCC
Canonical SMILES:
CCOC(c1cncc(c1)B1OC(C(O1)(C)C)(C)C)OCC
InChI:
InChI=1S/C16H26BNO4/c1-7-19-14(20-8-2)12-9-13(11-18-10-12)17-21-15(3,4)16(5,6)22-17/h9-11,14H,7-8H2,1-6H3
InChIKey:
IAPJTCZYMZFFIR-UHFFFAOYSA-N

Cite this record

CBID:796503 http://www.chembase.cn/molecule-796503.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(diethoxymethyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
IUPAC Traditional name
3-(diethoxymethyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Synonyms
3-(DiethoxyMethyl)-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)pyridine
CAS Number
1333319-77-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O3122 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.187164  LogD (pH = 7.4) 3.189273 
Log P 3.1893  Molar Refractivity 80.4016 cm3
Polarizability 33.685993 Å3 Polar Surface Area 49.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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