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7314-85-4 molecular structure
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(1r,3s)-2-bromoadamantane

ChemBase ID: 77207
Molecular Formular: C10H15Br
Molecular Mass: 215.1301
Monoisotopic Mass: 214.03571248
SMILES and InChIs

SMILES:
[C@H]12C[C@@H]3C[C@H](C1)C[C@H](C3)C2Br
Canonical SMILES:
BrC1[C@@H]2C[C@@H]3C[C@@H]1C[C@H](C2)C3
InChI:
InChI=1S/C10H15Br/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2
InChIKey:
RCXJARRRXOPXBC-UHFFFAOYSA-N

Cite this record

CBID:77207 http://www.chembase.cn/molecule-77207.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1r,3s)-2-bromoadamantane
IUPAC Traditional name
(1r,3s)-2-bromoadamantane
Synonyms
2-Bromoadamantane
CAS Number
7314-85-4
MDL Number
MFCD00074745
PubChem SID
162042080
PubChem CID
522482

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR14318 external link Add to cart Please log in.
Data Source Data ID
PubChem 522482 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1973126  LogD (pH = 7.4) 3.1973126 
Log P 3.1973126  Molar Refractivity 49.746 cm3
Polarizability 19.621735 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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