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874299-07-7 molecular structure
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3-butyl-1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

ChemBase ID: 290942
Molecular Formular: C17H27BN2O3
Molecular Mass: 318.21888
Monoisotopic Mass: 318.21147313
SMILES and InChIs

SMILES:
O=C(Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1)NCCCC
Canonical SMILES:
CCCCNC(=O)Nc1cccc(c1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C17H27BN2O3/c1-6-7-11-19-15(21)20-14-10-8-9-13(12-14)18-22-16(2,3)17(4,5)23-18/h8-10,12H,6-7,11H2,1-5H3,(H2,19,20,21)
InChIKey:
DYBDTMCEAHKZHI-UHFFFAOYSA-N

Cite this record

CBID:290942 http://www.chembase.cn/molecule-290942.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-butyl-1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
IUPAC Traditional name
3-butyl-1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
Synonyms
1-Butyl-3-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea
CAS Number
874299-07-7
PubChem SID
180676473
PubChem CID
46738656

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230407 Please log in.
Data Source Data ID
PubChem 46738656 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.363363  H Acceptors
H Donor LogD (pH = 5.5) 4.4086 
LogD (pH = 7.4) 4.4085994  Log P 4.4086 
Molar Refractivity 88.0231 cm3 Polarizability 35.536556 Å3
Polar Surface Area 59.59 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

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