CAS 33941-15-0|CAS 33914-15-0|1,4,7,10,13-pentaoxa-16-azacyclooctadecane|1,4,7,10,13-pentaoxa-16-azacyclooctadecane|1-Aza-18-crown-6-ether|1,4,7,10,13-Pentaoxa-16-azacyclooctadecane|氮杂-18-冠醚-6|1...

General Information

Structure

Molecular Formula

C₁₂H₂₅NO₅

Molecular Mass

263.3306

Exact Mass

263.17327291

Charge

InChI

InChI=1S/C12H25NO5/c1-3-14-5-7-16-9-11-18-12-10-17-8-6-15-4-2-13-1/h13H,1-12H2

InChIKey

NBXKUSNBCPPKRA-UHFFFAOYSA-N

Canonic Smiles

N1CCOCCOCCOCCOCCOCC1

Isomeric Smiles

O1CCNCCOCCOCCOCCOCC1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-3.6768832

LogD (pH = 7.4)

-2.275267

Log P

-0.59928095

Molar Refractivity

67.9419

Polarizability

27.149311

Polar Surface Area

58.18

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

1,4,7,10,13-pentaoxa-16-azacyclooctadecane

Synonyms

1-Aza-18-crown-6-ether1-Aza-18-crown-6氮杂-18-冠醚-61,4,7,10,13-Pentaoxa-16-azacyclooctadecane1,4,7,10,13-五氧杂-16-氮杂环十八烷1-偶氮-18-冠-61,4,7,10,16-Pentaoxa-13-azacyclooctadecane

IUPAC Traditional name

1,4,7,10,13-pentaoxa-16-azacyclooctadecane

Names and Identifiers

Registration numbers

CAS Number

33941-15-033914-15-0

PubChem SID

2484715024862414162040029

MDL Number

EC Number

Beilstein Number

PubChem CID

Registration numbers

Properties

Physical Property

Melting Point

46-49 °C(lit.)

46-49°C

Flash Point

235.4 °F

113 °C

Product Information

Empirical Formula (Hill Notation)

C12H25NO5

Purity

95%

≥98.0% (NT)

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

364118

Packaging
1 g in glass bottle
250 mg in glass bottle

11382

Other Notes
Building block for the synthesis of bis-crown ethers, lariat ethers and other monofunctionalized macrocycles1
Packaging
1, 5 g in glass bottle

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

IUPAC name

1,4,7,10,13-pentaoxa-16-azacyclooctadecane

Synonyms

IUPAC Traditional name

1,4,7,10,13-pentaoxa-16-azacyclooctadecane

Registration numbers

CAS Number

33941-15-033914-15-0

PubChem SID

2484715024862414162040029

MDL Number

EC Number

Beilstein Number

PubChem CID

Properties

Physical Property

Melting Point

46-49 °C(lit.)

46-49°C

Flash Point

235.4 °F

113 °C

Product Information

Empirical Formula (Hill Notation)

C12H25NO5

Purity

95%

≥98.0% (NT)

Molecule Details

Sigma Aldrich

364118

Packaging
1 g in glass bottle
250 mg in glass bottle

11382

Other Notes
Building block for the synthesis of bis-crown ethers, lariat ethers and other monofunctionalized macrocycles1
Packaging
1, 5 g in glass bottle

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Molecule

ID:75111