Home > Compound List > Compound details
112246-73-8 molecular structure
click picture or here to close

chlorobis[(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]borane

ChemBase ID: 287227
Molecular Formular: C20H34BCl
Molecular Mass: 320.74796
Monoisotopic Mass: 320.24420917
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

Cite this record

CBID:287227 http://www.chembase.cn/molecule-287227.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
chlorobis[(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]borane
IUPAC Traditional name
chlorobis[(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]borane
Synonyms
Chlorobis((1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl)borane
CAS Number
112246-73-8
MDL Number
MFCD01317328
PubChem SID
180672758
PubChem CID
9923113

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD1283 Please log in.
Data Source Data ID
PubChem 9923113 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.0043  LogD (pH = 7.4) 7.0043 
Log P 7.0043  Molar Refractivity 91.5303 cm3
Polarizability 38.477573 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle