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247109-17-7 molecular structure
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(2-aminoethyl)({1,4-dioxaspiro[4.4]nonan-2-ylmethyl})amine

ChemBase ID: 12452
Molecular Formular: C10H20N2O2
Molecular Mass: 200.278
Monoisotopic Mass: 200.15247789
SMILES and InChIs

SMILES:
C1CCC2(C1)OC(CO2)CNCCN
Canonical SMILES:
NCCNCC1COC2(O1)CCCC2
InChI:
InChI=1S/C10H20N2O2/c11-5-6-12-7-9-8-13-10(14-9)3-1-2-4-10/h9,12H,1-8,11H2
InChIKey:
GLIHGRNRDIPNDY-UHFFFAOYSA-N

Cite this record

CBID:12452 http://www.chembase.cn/molecule-12452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-aminoethyl)({1,4-dioxaspiro[4.4]nonan-2-ylmethyl})amine
IUPAC Traditional name
(2-aminoethyl)({1,4-dioxaspiro[4.4]nonan-2-ylmethyl})amine
Synonyms
N-*1*-(1,4-Dioxa-spiro[4.4]non-2-ylmethyl)-ethane-1,2-diamine
CAS Number
247109-17-7
MDL Number
MFCD00296990
PubChem SID
160975759
PubChem CID
3094327

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 3094327 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.300404  LogD (pH = 7.4) -2.0968733 
Log P 0.20214574  Molar Refractivity 54.2404 cm3
Polarizability 22.131233 Å3 Polar Surface Area 56.51 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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