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3-butyl-1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
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ChemBase ID:
290942
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Molecular Formular:
C17H27BN2O3
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Molecular Mass:
318.21888
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Monoisotopic Mass:
318.21147313
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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
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Cite this record
CBID:290942 http://www.chembase.cn/molecule-290942.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-butyl-1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
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IUPAC Traditional name
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3-butyl-1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
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Synonyms
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1-Butyl-3-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.363363
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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4.4086
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LogD (pH = 7.4)
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4.4085994
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Log P
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4.4086
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Molar Refractivity
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88.0231 cm3
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Polarizability
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35.536556 Å3
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Polar Surface Area
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59.59 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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95+%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent