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5192-23-4 molecular structure
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1H-indol-4-amine

ChemBase ID: 10442
Molecular Formular: C8H8N2
Molecular Mass: 132.16252
Monoisotopic Mass: 132.06874827
SMILES and InChIs

SMILES:
c1ccc2c(c1N)cc[nH]2
Canonical SMILES:
Nc1cccc2c1cc[nH]2
InChI:
InChI=1S/C8H8N2/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H,9H2
InChIKey:
LUNUNJFSHKSXGQ-UHFFFAOYSA-N

Cite this record

CBID:10442 http://www.chembase.cn/molecule-10442.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-indol-4-amine
IUPAC Traditional name
1H-indol-4-amine
Synonyms
1H-Indol-4-amine
1H-indol-4-amine
4-Aminoindole
4-Amino-1H-indole
(Indol-4-yl)amine
4-Indolamine
4-Aminoindole
4-吲哚胺
4-氨基吲哚
CAS Number
5192-23-4
EC Number
000-000-0
MDL Number
MFCD01076559
Beilstein Number
114919
PubChem SID
160973749
24846037
24874461
PubChem CID
583431

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.743036  H Acceptors
H Donor LogD (pH = 5.5) 1.2385107 
LogD (pH = 7.4) 1.243024  Log P 1.2430818 
Molar Refractivity 41.8449 cm3 Polarizability 16.746494 Å3
Polar Surface Area 41.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
106-108°C expand Show data source
106-109 °C(lit.) expand Show data source
107-108°C expand Show data source
107-111 °C expand Show data source
95 - 97°C expand Show data source
Hydrophobicity(logP)
0.905 expand Show data source
Storage Warning
Air Sensitive expand Show data source
AIR SENSITIVE, IRRITANT-HARMFUL, KEEP COLD expand Show data source
Harmful/Irritant/Light Sensitive/Air Sensitive/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) 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
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98.0% (NT) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C8H8N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 525022 external link
Packaging
500 mg in glass bottle
Application
Reactant for preparation of:
• Inhibitors of bacterial thymidylate synthase1
• Mimetics of non-alkaloid toxin lignan anticancer and antiviral agent Podophyllotoxin (PPT)2
• Inhibitors of Gli1-mediated transcription in the Hedgehog pathway3
• Protein kinase C θ (PKCθ) inhibitors4
• Indolic non-peptidic HIV protease inhibitors5
• Transient receptor potential cation channel subfamily V member 1 (TRPV1) antagonists6
• Cyclooxygenase-2 (COX-2) and lipoxygenase (LOX) inhibitors7
• 11β-hydroxysteroid dehydrogenase 1 (11β-HSD1) inhibitors8
• Short chain 4-substituted indoles as potent αvβ3 antagonist9
• Ligands of serotonin transporter and 5-HT1A receptors10
Sigma Aldrich - 08244 external link
Application
Reactant for preparation of:
• Inhibitors of bacterial thymidylate synthase1
• Mimetics of non-alkaloid toxin lignan anticancer and antiviral agent Podophyllotoxin (PPT)2
• Inhibitors of Gli1-mediated transcription in the Hedgehog pathway3
• Protein kinase C θ (PKCθ) inhibitors4
• Indolic non-peptidic HIV protease inhibitors5
• Transient receptor potential cation channel subfamily V member 1 (TRPV1) antagonists6
• Cyclooxygenase-2 (COX-2) and lipoxygenase (LOX) inhibitors7
• 11β-hydroxysteroid dehydrogenase 1 (11β-HSD1) inhibitors8
• Short chain 4-substituted indoles as potent αvβ3 antagonist9
• Ligands of serotonin transporter and 5-HT1A receptors10

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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