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chlorobis[(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]borane
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ChemBase ID:
287227
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Molecular Formular:
C20H34BCl
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Molecular Mass:
320.74796
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Monoisotopic Mass:
320.24420917
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SMILES and InChIs
SMILES:
CC1(C)[C@@H]2C[C@H](B(Cl)[C@@H]3[C@@H](C)[C@H]4C[C@H](C4(C)C)C3)[C@@H](C)[C@H]1C2
Canonical SMILES:
ClB([C@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C)[C@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C
InChI:
InChI=1S/C20H34BCl/c1-11-15-7-13(19(15,3)4)9-17(11)21(22)18-10-14-8-16(12(18)2)20(14,5)6/h11-18H,7-10H2,1-6H3/t11-,12-,13+,14+,15-,16-,17-,18-/m0/s1
InChIKey:
PSEHHVRCDVOTID-NAVXHOJHSA-N
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Cite this record
CBID:287227 http://www.chembase.cn/molecule-287227.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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chlorobis[(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]borane
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IUPAC Traditional name
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chlorobis[(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]borane
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Synonyms
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Chlorobis((1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl)borane
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CAS Number
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MDL 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
H Acceptors
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0
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H Donor
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0
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LogD (pH = 5.5)
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7.0043
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LogD (pH = 7.4)
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7.0043
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Log P
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7.0043
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Molar Refractivity
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91.5303 cm3
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Polarizability
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38.477573 Å3
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Polar Surface Area
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0.0 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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false
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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