CAS 63149-33-7|8-hydroxy-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-7-carbaldehyde|8-hydroxy-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-7-carbaldehyde|2,3,6,7-Tetrahydro-8-hydr...

General Information

Structure

Molecular Formula

C₁₃H₁₅NO₂

Molecular Mass

217.2637

Exact Mass

217.11027873

Charge

InChI

InChI=1S/C13H15NO2/c15-8-10-7-9-3-1-5-14-6-2-4-11(12(9)14)13(10)16/h7-8,16H,1-6H2

InChIKey

NRZXBDYODHLZBF-UHFFFAOYSA-N

Canonic Smiles

O=Cc1cc2CCCN3c2c(c1O)CCC3

Isomeric Smiles

c12c3c(c(cc1CCCN2CCC3)C=O)O

Calculated Properties

JChem

Acid pKa

9.128268

H Acceptors

H Donor

LogD (pH = 5.5)

3.1081114

LogD (pH = 7.4)

3.1011355

Log P

3.109141

Molar Refractivity

64.8727

Polarizability

23.40385

Polar Surface Area

40.54

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

8-hydroxy-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-7-carbaldehyde 8-hydroxy-1-azatricyclo[7.3.1.0⁵,¹³]trideca-5,7,9(13)-triene-7-carbaldehyde

IUPAC Traditional name

8-hydroxy-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-7-carbaldehyde 8-hydroxy-1-azatricyclo[7.3.1.0⁵,¹³]trideca-5,7,9(13)-triene-7-carbaldehyde

Synonyms

2,3,6,7-Tetrahydro-8-hydroxy-1H,5H-benzo[i,j]quinolizine-9-carboxaldehyde8-hydroxy-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinoline-9-carbaldehyde9-Formyl-8-hydroxyjulolidine2,3,6,7-Tetrahydro-8-hydroxy-1H,5H-benzo[ij]quinolizine-9-carboxaldehyde8-Hydroxy-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline-9-carboxaldehyde9-甲醛-8-羟基久洛尼定9-Formyl-8-hydroxyjulolidine

Names and Identifiers

Registration numbers

CAS Number

EC Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties

Product Information

C13H15NO2

98%

97%

Physical Property

72-74 °C(lit.)

72-74°C

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

404640

Packaging
1 g in glass bottle

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC name

8-hydroxy-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-7-carbaldehyde 8-hydroxy-1-azatricyclo[7.3.1.0⁵,¹³]trideca-5,7,9(13)-triene-7-carbaldehyde

IUPAC Traditional name

8-hydroxy-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-7-carbaldehyde 8-hydroxy-1-azatricyclo[7.3.1.0⁵,¹³]trideca-5,7,9(13)-triene-7-carbaldehyde

Synonyms

Registration numbers

CAS Number

EC Number

MDL Number

PubChem SID

PubChem CID