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756817-82-0 molecular structure
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[2-(dimethylamino)pyrimidin-5-yl]boronic acid

ChemBase ID: 803623
Molecular Formular: C6H10BN3O2
Molecular Mass: 166.9735
Monoisotopic Mass: 167.08660698
SMILES and InChIs

SMILES:
B(O)(O)c1cnc(nc1)N(C)C
Canonical SMILES:
CN(c1ncc(cn1)B(O)O)C
InChI:
InChI=1S/C6H10BN3O2/c1-10(2)6-8-3-5(4-9-6)7(11)12/h3-4,11-12H,1-2H3
InChIKey:
JHGMROYFIMQNCI-UHFFFAOYSA-N

Cite this record

CBID:803623 http://www.chembase.cn/molecule-803623.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(dimethylamino)pyrimidin-5-yl]boronic acid
IUPAC Traditional name
2-(dimethylamino)pyrimidin-5-ylboronic acid
Synonyms
2-DIMETHYLAMINOPYRIMIDINYL-5-BORONIC ACID
CAS Number
756817-82-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O20319 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O20319 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.403144  H Acceptors
H Donor LogD (pH = 5.5) 0.4505983 
LogD (pH = 7.4) 0.41039997  Log P 0.4513 
Molar Refractivity 41.6424 cm3 Polarizability 16.603962 Å3
Polar Surface Area 69.48 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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