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30771-87-0 molecular structure
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1-[(2-aminoethyl)sulfanyl]adamantane hydrochloride

ChemBase ID: 55047
Molecular Formular: C12H22ClNS
Molecular Mass: 247.82778
Monoisotopic Mass: 247.11614839
SMILES and InChIs

SMILES:
C12(CC3CC(C1)CC(C2)C3)SCCN.Cl
Canonical SMILES:
NCCSC12CC3CC(C2)CC(C1)C3.Cl
InChI:
InChI=1S/C12H21NS.ClH/c13-1-2-14-12-6-9-3-10(7-12)5-11(4-9)8-12;/h9-11H,1-8,13H2;1H
InChIKey:
VRPQLBJMVCJBCA-UHFFFAOYSA-N

Cite this record

CBID:55047 http://www.chembase.cn/molecule-55047.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2-aminoethyl)sulfanyl]adamantane hydrochloride
IUPAC Traditional name
1-[(2-aminoethyl)sulfanyl]adamantane hydrochloride
Synonyms
[2-(1-Adamantylthio)ethyl]amine hydrochloride
CAS Number
30771-87-0
MDL Number
MFCD01825562
PubChem SID
162059810
PubChem CID
2828163

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 2828163 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.057926  LogD (pH = 7.4) -0.2864725 
Log P 1.9469827  Molar Refractivity 62.8091 cm3
Polarizability 25.250776 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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