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MFCD03094707 molecular structure
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dimethyl (2-methoxypyrimidin-5-yl)boronate

ChemBase ID: 92981
Molecular Formular: C7H11BN2O3
Molecular Mass: 181.98484
Monoisotopic Mass: 182.08627262
SMILES and InChIs

SMILES:
n1c(ncc(c1)B(OC)OC)OC
Canonical SMILES:
COc1ncc(cn1)B(OC)OC
InChI:
InChI=1S/C7H11BN2O3/c1-11-7-9-4-6(5-10-7)8(12-2)13-3/h4-5H,1-3H3
InChIKey:
AZBFKARDPKAQNK-UHFFFAOYSA-N

Cite this record

CBID:92981 http://www.chembase.cn/molecule-92981.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dimethyl (2-methoxypyrimidin-5-yl)boronate
IUPAC Traditional name
dimethyl 2-methoxypyrimidin-5-ylboronate
Synonyms
2-Methoxy-5-pyrimidineboronic acid dimethyl ester
MDL Number
MFCD03094707
PubChem SID
162079679
PubChem CID
2736779

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR9898 external link Add to cart Please log in.
Data Source Data ID
PubChem 2736779 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3899994  LogD (pH = 7.4) 1.39 
Log P 1.39  Molar Refractivity 42.6416 cm3
Polarizability 18.138912 Å3 Polar Surface Area 53.47 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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