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1074-88-0 molecular structure
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1H-indole-7-carbaldehyde

ChemBase ID: 74775
Molecular Formular: C9H7NO
Molecular Mass: 145.15798
Monoisotopic Mass: 145.05276385
SMILES and InChIs

SMILES:
[nH]1ccc2cccc(c12)C=O
Canonical SMILES:
O=Cc1cccc2c1[nH]cc2
InChI:
InChI=1S/C9H7NO/c11-6-8-3-1-2-7-4-5-10-9(7)8/h1-6,10H
InChIKey:
XQVZDADGTFJAFM-UHFFFAOYSA-N

Cite this record

CBID:74775 http://www.chembase.cn/molecule-74775.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-indole-7-carbaldehyde
IUPAC Traditional name
1H-indole-7-carbaldehyde
Synonyms
1H-Indole-7-carbaldehyde
7-Formyl-1H-indole
1H-Indole-7-carboxaldehyde
7-Formylindole
Indole-7-carboxaldehyde
Indole-7-carboxaldehyde
7-吲哚甲醛
吲哚-7-甲醛
CAS Number
1074-88-0
MDL Number
MFCD01318152
Beilstein Number
1524960
PubChem SID
24882324
162039693
24878160
PubChem CID
2734629

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.975512  H Acceptors
H Donor LogD (pH = 5.5) 1.7845101 
LogD (pH = 7.4) 1.7845101  Log P 1.7845101 
Molar Refractivity 43.7285 cm3 Polarizability 17.471495 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)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
Yellow Crystalline Solid expand Show data source
Melting Point
85-88 °C expand Show data source
86-87°C expand Show data source
86-89°C expand Show data source
87-91 °C(lit.) expand Show data source
87-91°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
Harmful/Irritant/Air Sensitive/Light Sensitive/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-43 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H317 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥98.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C9H7NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 632414 external link
Application
Used in an efficient synthesis of fused pyrroloquinolinedicarboxylates from acetylenedicarboxylates and triphenylphosphine.11

• reactant for preparation of antiandrogens1
• reactant for preparation of antiplatelet agent2
• reactant for preparation of liver X receptor (LXR) agonists3
• reactant for preparation of antagonists of the EP3 receptor for prostaglandin E24
• reactant for preparation of inhibitors of glycoprotein perforin5
• reactant for preparation of potent antitubulin agents6
• reactant for preparation of potential insulin receptor activators7
• reactant for preparation of potential scaffolds for peptide mimetics8
• reactant for preparation of 5-Hydroxytryptamine1D receptor antagonist9
• reactant for preparation of indolocarbazole kinase inhibitors10
Packaging
1, 5 g in glass bottle
Sigma Aldrich - 53643 external link
Application

• reactant for preparation of antiandrogens1
• reactant for preparation of antiplatelet agent2
• reactant for preparation of liver X receptor (LXR) agonists3
• reactant for preparation of antagonists of the EP3 receptor for prostaglandin E24
• reactant for preparation of inhibitors of glycoprotein perforin5
• reactant for preparation of potent antitubulin agents6
• reactant for preparation of potential insulin receptor activators7
• reactant for preparation of potential scaffolds for peptide mimetics8
• reactant for preparation of 5-Hydroxytryptamine1D receptor antagonist9
• reactant for preparation of indolocarbazole kinase inhibitors10

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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