3-(1H-indol-2-yl)aniline
Basic information
- CAS
6318-72-5- Standard SMILES
Nc1cccc(-c2cc3ccccc3[nH]2)c1- InChIKey
KMPALQUHKFNPAB-UHFFFAOYSA-N- Molecular formula
- C14H12N2
- Average molar mass
- 208.26 g/mol
- Monoisotopic mass
- 208.10004839
Names & identifiers
- Preferred name
- 3-(1H-indol-2-yl)aniline
- IUPAC
- 3-(1H-indol-2-yl)aniline
- English name
- 3-(1H-Indol-2-yl)-phenylamine
- Molecular formula
- C14H12N2
- Molecular weight
- 208.26
Names & synonyms
3-(1H-indol-2-yl)aniline6318-72-5MFCD004549763-(1H-INDOL-2-YL)-PHENYLAMINE2-(3-Aminophenyl)-1H-indole; 2-(m-Aminophenyl)indole; NSC 31687;Benzenamine,3-(1H-indol-2-yl)-NSC31687CHEMBL4213427SCHEMBL11724742DTXSID90283466ALBB-038264NSC 31687
Show more names
CHEMBRDG-BB 41105722-(3-Aminophenyl)-1H-indoleBenzenamine, 3-(1H-indol-2-yl)-3-(1H-indol-2-yl)aniline(SALTDATA: FREE)
NSC-31687AKOS000216113BS-38260G75793F313660F8889-3023
Database identifiers
- CAS
6318-72-5- PubChem CID
- 233290
- DTXSID
DTXSID90283466- ChEMBL
CHEMBL4213427- Nikkaji
- J2.093.065I
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 41.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 241
Physicochemical properties
- storage temp.
- 2 · 2-8°C, protect from light
- solubility
- Chloroform (Slightly, Sonicated), Methanol (Slightly)
- form
- Solid
- color
- Light Beige to Beige
- Sensitive
- Light Sensitive
- Hazard Codes
- Xi
- HS Code
- 2933998090 · 2933998090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933998090
- hazard_code
- Xi
Chemistry & industry
Applications
Uses3-(1H-Indol-2-yl)aniline is an intermediate; used in preparation of acylguanidines as inhibitors of Hedgehog protein signalling pathway for treatment of cancer, neurodegenerative diseases and diabetes.
Upstream & downstream products
Upstream raw materials
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Compound notes
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