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51136-18-6 molecular structure
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1H-benzo[g]indole-3-carbaldehyde

ChemBase ID: 141595
Molecular Formular: C13H9NO
Molecular Mass: 195.21666
Monoisotopic Mass: 195.06841391
SMILES and InChIs

SMILES:
c1ccc2c(c1)ccc1c2[nH]cc1C=O
Canonical SMILES:
O=Cc1c[nH]c2c1ccc1c2cccc1
InChI:
InChI=1S/C13H9NO/c15-8-10-7-14-13-11-4-2-1-3-9(11)5-6-12(10)13/h1-8,14H
InChIKey:
NYIGHGXJJVOYCQ-UHFFFAOYSA-N

Cite this record

CBID:141595 http://www.chembase.cn/molecule-141595.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-benzo[g]indole-3-carbaldehyde
IUPAC Traditional name
1H-benzo[g]indole-3-carbaldehyde
Synonyms
3-Formyl-6,7-benzindole
3-Formyl-1H-benzo[g]indole
1H-Benzo[g]indole-3-carboxaldehyde
3-甲酰基-1H-苯并[g]吲哚
1H-苯并[g]吲哚-3-甲醛
CAS Number
51136-18-6
MDL Number
MFCD00985058
PubChem SID
162235829
PubChem CID
4437769

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
694010 external link Add to cart Please log in.
Data Source Data ID
PubChem 4437769 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.084513  H Acceptors
H Donor LogD (pH = 5.5) 2.7739868 
LogD (pH = 7.4) 2.773986  Log P 2.7739868 
Molar Refractivity 60.1787 cm3 Polarizability 25.106148 Å3
Polar Surface Area 32.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
231-236 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C13H9NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 694010 external link
Application
Useful starter in indole and natural product synthesis2
Reactant for preparation of:
• Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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