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702-77-2 molecular structure
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1-bromo-3-methyladamantane

ChemBase ID: 162948
Molecular Formular: C11H17Br
Molecular Mass: 229.15668
Monoisotopic Mass: 228.05136254
SMILES and InChIs

SMILES:
C12(CC3CC(C1)CC(C2)(C3)Br)C
Canonical SMILES:
CC12CC3CC(C1)CC(C2)(C3)Br
InChI:
InChI=1S/C11H17Br/c1-10-3-8-2-9(4-10)6-11(12,5-8)7-10/h8-9H,2-7H2,1H3
InChIKey:
MXAYGTASSPYUJB-UHFFFAOYSA-N

Cite this record

CBID:162948 http://www.chembase.cn/molecule-162948.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3-methyladamantane
IUPAC Traditional name
1-bromo-3-methyladamantane
Synonyms
1-Bromo-3-methyl-tricyclo[3.3.1.13,7]decane
1-Bromo-3-methyl-adamantane
1-Methyl-3-bromoadamantane
NSC 255329
1-Bromo-3-methyladamantane
CAS Number
702-77-2
PubChem SID
162257083
PubChem CID
429462

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B685050 external link Add to cart
PubChem 429462 external link
Data Source Data ID Price
TRC
B685050 external link Add to cart Please log in.
Data Source Data ID
PubChem 429462 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4129636  LogD (pH = 7.4) 3.4129636 
Log P 3.4129636  Molar Refractivity 54.3877 cm3
Polarizability 21.445066 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Colourless Low Melting Solid expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B685050 external link
Intermediate int he preparation of Memantine derivatives.

REFERENCES

REFERENCES

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  • • Aigami, K., et al.: J. Med. Chem., 18, 713 (1975)
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PATENTS

PATENTS

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INTERNET

INTERNET

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