Basic information
- CAS
2591-98-2- Standard SMILES
O=CCc1c[nH]c2ccccc12- InChIKey
WHOOUMGHGSPMGR-UHFFFAOYSA-N- Molecular formula
- C10H9NO
- Average molar mass
- 159.18 g/mol
- Monoisotopic mass
- 159.06841391
Overview
Indol-3-ylacetaldehyde is an indoleacetaldehyde that is acetaldehyde in which one of the methyl hydrogens are replaced by a indol-3-yl group. It is an intermediate metabolite in the metabolism of tryptophan. It has a role as a mouse metabolite, a Saccharomyces cerevisiae metabolite, a bacterial metabolite and a human metabolite.
Names & identifiers
- Preferred name
- Indole-3-acetaldehyde
- IUPAC
- 2-(1H-indol-3-yl)acetaldehyde
- English name
- 2-(1H-indol-3-yl)acetaldehyde
- Molecular formula
- C10H9NO
- Molecular weight
- 159.18
Names & synonyms
2-(1H-indol-3-yl)acetaldehyde2591-98-2indole-3-acetaldehydeIndoleacetaldehyde1H-indole-3-acetaldehydeTryptaldehydeA346H8E8WUDTXSID90180582RefChem:148192CHEBI:24823DTXCID30103073indol-3-ylacetaldehyde
Show more names
INDOLE3-ACETALDEHYDEINDOL-3-ACETALDEHYDETryptophan Impurity 16(1H-Indol-3-yl)-acetaldehyde1H-Indole-3-acetaldehyde(9CI)Tryptophan Impurity 1 (Indole 3-Acetaldehyde)
1H-Indol-3-ylacetaldehyde2-(indol-3-yl)acetaldehyde2-(3-Indolyl)acetaldehydeCCRIS 5808indole acetaldehyde(indol-3-yl)acetaldehydeUNII-A346H8E8WU(1H-Indol-3-yl)acetaldehyde
Database identifiers
- CAS
2591-98-2- PubChem CID
- 800
- DTXSID
DTXSID90180582- ChEBI
CHEBI:18086- UNII
- A346H8E8WU
- Nikkaji
- J398.271H
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 32.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 169
Experimental & physicochemical properties
Physical DescriptionSolid
Collision Cross Section130.7 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
Physicochemical properties
- Boiling point
- 120 °C · 120 °C(Press: 10-15 Torr)
- Density
- 1.205 · 1.205±0.06 g/cm3(Predicted)
- storage temp.
- -20 ℃ · -20 ℃
- pka
- 16.75 · 16.75±0.30(Predicted)
- InChI
- InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2
- InChIKey
- WHOOUMGHGSPMGR-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=CC=C2)C(CC=O)=C1
- FDA UNII
- 346 H8E8WU · A346H8E8WU
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Metabolite PathwaysTryptophan metabolism
Applications
Description2-(1H-indol-3-yl)acetaldehyde is an indole acetaldehyde compound. It can be produced by substitution of the methyl hydrogen on the acetaldehyde by the indol-3-yl group. It is also an intermediate metabolite in the metabolism of tryptophan.
UsesTryptaldehyde is used as plasma metabolite biomarker related to secondary hyperparathyroidism and parathyroid hormone.
Upstream & downstream products
Downstream products
Suppliers46 total
陕西凯尔凯医药科技有限公司029-2148545164 17392779578 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
上海策嵘生物科技有限公司[email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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