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1073372-08-3 molecular structure
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N-(2-cyanoethyl)-4-(1,3,2-dioxaborinan-2-yl)benzamide

ChemBase ID: 291533
Molecular Formular: C13H15BN2O3
Molecular Mass: 258.0808
Monoisotopic Mass: 258.11757275
SMILES and InChIs

SMILES:
O=C(NCCC#N)c1ccc(B2OCCCO2)cc1
Canonical SMILES:
N#CCCNC(=O)c1ccc(cc1)B1OCCCO1
InChI:
InChI=1S/C13H15BN2O3/c15-7-1-8-16-13(17)11-3-5-12(6-4-11)14-18-9-2-10-19-14/h3-6H,1-2,8-10H2,(H,16,17)
InChIKey:
PFLGLNOIHGMWPX-UHFFFAOYSA-N

Cite this record

CBID:291533 http://www.chembase.cn/molecule-291533.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-cyanoethyl)-4-(1,3,2-dioxaborinan-2-yl)benzamide
IUPAC Traditional name
N-(2-cyanoethyl)-4-(1,3,2-dioxaborinan-2-yl)benzamide
Synonyms
N-(2-Cyanoethyl)-4-(1,3,2-dioxaborinan-2-yl)benzamide
CAS Number
1073372-08-3
MDL Number
MFCD11053850
PubChem SID
180677064
PubChem CID
46738966

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231461 Please log in.
Data Source Data ID
PubChem 46738966 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.309756  H Acceptors
H Donor LogD (pH = 5.5) 1.4280999 
LogD (pH = 7.4) 1.4281  Log P 1.4281 
Molar Refractivity 66.2029 cm3 Polarizability 26.689571 Å3
Polar Surface Area 71.35 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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