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874297-84-4 molecular structure
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3-methoxy-3-methyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

ChemBase ID: 90238
Molecular Formular: C15H23BN2O4
Molecular Mass: 306.16512
Monoisotopic Mass: 306.17508763
SMILES and InChIs

SMILES:
O1C(C)(C)C(C)(C)OB1c1ccc(cc1)NC(=O)N(OC)C
Canonical SMILES:
CON(C(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
InChI:
InChI=1S/C15H23BN2O4/c1-14(2)15(3,4)22-16(21-14)11-7-9-12(10-8-11)17-13(19)18(5)20-6/h7-10H,1-6H3,(H,17,19)
InChIKey:
VVAGLFFLRWVFLI-UHFFFAOYSA-N

Cite this record

CBID:90238 http://www.chembase.cn/molecule-90238.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methoxy-3-methyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
IUPAC Traditional name
3-methoxy-3-methyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
Synonyms
4-(3-Methoxy-3-methylureido)benzeneboronic acid, pinacol ester
4-{[Methoxy(methyl)carbamoyl]amino}benzeneboronic acid, pinacol ester 98%
CAS Number
874297-84-4
MDL Number
MFCD09027291
PubChem SID
162077075
PubChem CID
44119579

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 44119579 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.514834  H Acceptors
H Donor LogD (pH = 5.5) 3.7188995 
LogD (pH = 7.4) 3.7188675  Log P 3.7189 
Molar Refractivity 80.3964 cm3 Polarizability 32.558918 Å3
Polar Surface Area 60.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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