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1083168-95-9 molecular structure
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5-fluoro-2-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

ChemBase ID: 291259
Molecular Formular: C12H17BFNO3
Molecular Mass: 253.0776832
Monoisotopic Mass: 253.12855203
SMILES and InChIs

SMILES:
CC1(C)C(C)(C)OB(c2cc(F)cnc2OC)O1
Canonical SMILES:
COc1ncc(cc1B1OC(C(O1)(C)C)(C)C)F
InChI:
InChI=1S/C12H17BFNO3/c1-11(2)12(3,4)18-13(17-11)9-6-8(14)7-15-10(9)16-5/h6-7H,1-5H3
InChIKey:
ZMOAKVBHCHKUIU-UHFFFAOYSA-N

Cite this record

CBID:291259 http://www.chembase.cn/molecule-291259.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-2-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
IUPAC Traditional name
5-fluoro-2-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Synonyms
5-Fluoro-2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CAS Number
1083168-95-9
MDL Number
MFCD08063053
PubChem SID
180676790
PubChem CID
46739721

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
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Data Source Data ID
PubChem 46739721 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1739  LogD (pH = 7.4) 3.1739 
Log P 3.1739  Molar Refractivity 60.5493 cm3
Polarizability 25.328196 Å3 Polar Surface Area 40.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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