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54621-18-0 molecular structure
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8-amino-1,4-dioxaspiro[4.5]decane-8-carboxylic acid

ChemBase ID: 22437
Molecular Formular: C9H15NO4
Molecular Mass: 201.2197
Monoisotopic Mass: 201.10010797
SMILES and InChIs

SMILES:
C1C2(CCC(C1)(C(=O)O)N)OCCO2
Canonical SMILES:
OC(=O)C1(N)CCC2(CC1)OCCO2
InChI:
InChI=1S/C9H15NO4/c10-8(7(11)12)1-3-9(4-2-8)13-5-6-14-9/h1-6,10H2,(H,11,12)
InChIKey:
HIIFALCQUKTUHB-UHFFFAOYSA-N

Cite this record

CBID:22437 http://www.chembase.cn/molecule-22437.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-amino-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
IUPAC Traditional name
8-amino-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
Synonyms
1-Amino-4-oxocyclohexanecarboxylic acid ethyleneketal
1-Amino-4-oxocyclohexanecarboxylic acid ethylene ketal
8-Amino-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
4-Amino-4-carboxycyclohexanone ethylene ketal
8-Amino-1,3-dioxaspiro[4.5]decane-8-carboxylic acid
1-氨基-4-噁环己烷羧酸乙烯
CAS Number
54621-18-0
EC Number
000-000-0
MDL Number
MFCD03790906
Beilstein Number
1373325
PubChem SID
160985744
PubChem CID
7015505

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.0800517  H Acceptors
H Donor LogD (pH = 5.5) -2.3017457 
LogD (pH = 7.4) -2.3031726  Log P -2.301695 
Molar Refractivity 47.9484 cm3 Polarizability 19.37343 Å3
Polar Surface Area 81.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
275-280 °C expand Show data source
301-304°C expand Show data source
301-304°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
22-41 expand Show data source
Safety Statements
26-39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H15NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 719994 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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