CAS 386715-48-6|2,3-Dihydro-5-oxo-(1H,5H)-benzo[ij]quinoline-6-carboxaldehyde|2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carbaldehyde|2-oxo-1-azatricyclo[7.3.1.0^{5,13}]tridec...

General Information

Structure

Molecular Formula

C₁₃H₁₁NO₂

Molecular Mass

213.23194

Exact Mass

213.0789786

Charge

InChI

InChI=1S/C13H11NO2/c15-8-11-7-10-4-1-3-9-5-2-6-14(12(9)10)13(11)16/h1,3-4,7-8H,2,5-6H2

InChIKey

FPZDNTSHNYEKBC-UHFFFAOYSA-N

Canonic Smiles

O=Cc1cc2cccc3c2n(c1=O)CCC3

Isomeric Smiles

c1cc2c3c(c1)cc(c(=O)n3CCC2)C=O

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.3742924

LogD (pH = 7.4)

1.3742924

Log P

1.3742924

Molar Refractivity

61.4546

Polarizability

22.854778

Polar Surface Area

37.38

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

2,3-Dihydro-5-oxo-(1H,5H)-benzo[ij]quinoline-6-carboxaldehyde2,3-Dihydro-5-oxo-(1H,5H)-benzo[ij]-quinolizine-6-carboxaldehyde3-oxo-3,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-carbaldehyde2,3-Dihydro-5-oxo-1H,5H-benzo[ij]quinolizine-6-carboxaldehyde5-Oxo-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-6-carboxaldehyde2,3-二氢-5-羰基-1H,5H-1,4-苯并[ij]喹嗪-6-甲醛5-Oxo-2,3-dihydro-1H,5H-benzo[ij]quinolizine-6-carboxaldehyde

IUPAC name

2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carbaldehyde 2-oxo-1-azatricyclo[7.3.1.0⁵,¹³]trideca-3,5,7,9(13)-tetraene-3-carbaldehyde

IUPAC Traditional name

2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carbaldehyde 2-oxo-1-azatricyclo[7.3.1.0⁵,¹³]trideca-3,5,7,9(13)-tetraene-3-carbaldehyde

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

CAS Number

MDL Number

Registration numbers

Properties

Physical Property

Melting Point

214-216°C

Safety Information

TSCA Listed

false

否

MSDS Link

Download link

Storage Warning

Irritant

H315-H319-H335

P261-P305+P351+P338-P302+P352-P321-P405-P501A

Irritant (Xi)

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

36/37/38

26-37-60

Product Information

Derivatives & analogs of Natural Compounds

Properties

Related Proteins

No Data Available

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

Synonyms

IUPAC name

2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carbaldehyde 2-oxo-1-azatricyclo[7.3.1.0⁵,¹³]trideca-3,5,7,9(13)-tetraene-3-carbaldehyde

IUPAC Traditional name

2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carbaldehyde 2-oxo-1-azatricyclo[7.3.1.0⁵,¹³]trideca-3,5,7,9(13)-tetraene-3-carbaldehyde

Registration numbers

PubChem SID

PubChem CID

CAS Number

MDL Number

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Properties

Physical Property

Melting Point

214-216°C

Safety Information

TSCA Listed

false

否

MSDS Link

Download link

Storage Warning

Irritant

H315-H319-H335

P261-P305+P351+P338-P302+P352-P321-P405-P501A

Irritant (Xi)

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

36/37/38

26-37-60

Product Information

Derivatives & analogs of Natural Compounds

Molecule

ID:10147