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1035235-26-7 molecular structure
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tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

ChemBase ID: 291804
Molecular Formular: C20H30BNO4
Molecular Mass: 359.2675
Monoisotopic Mass: 359.22678885
SMILES and InChIs

SMILES:
O=C(N1Cc2c(c(B3OC(C)(C)C(C)(C)O3)ccc2)CC1)OC(C)(C)C
Canonical SMILES:
O=C(N1CCc2c(C1)cccc2B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
InChI:
InChI=1S/C20H30BNO4/c1-18(2,3)24-17(23)22-12-11-15-14(13-22)9-8-10-16(15)21-25-19(4,5)20(6,7)26-21/h8-10H,11-13H2,1-7H3
InChIKey:
RCPDEZAVXYLSOR-UHFFFAOYSA-N

Cite this record

CBID:291804 http://www.chembase.cn/molecule-291804.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
IUPAC Traditional name
tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
Synonyms
tert-Butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
CAS Number
1035235-26-7
MDL Number
MFCD11044677
PubChem SID
180677335
PubChem CID
57505885

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD233975 Please log in.
Data Source Data ID
PubChem 57505885 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5315  LogD (pH = 7.4) 4.5315 
Log P 4.5315  Molar Refractivity 97.2658 cm3
Polarizability 39.896072 Å3 Polar Surface Area 48.0 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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