Indole-5-carboxaldehyde

HCID 589040

Basic information

CAS
1196-69-6
Standard SMILES
O=Cc1ccc2[nH]ccc2c1
InChIKey
ADZUEEUKBYCSEY-UHFFFAOYSA-N
Molecular formula
C9H7NO
Average molar mass
145.16 g/mol
Monoisotopic mass
145.05276384

Names & identifiers

Preferred name
Indole-5-carboxaldehyde
IUPAC
1H-indole-5-carbaldehyde
English name
Indole-5-carboxaldehyde
Molecular formula
C9H7NO
Molecular weight
145.16

Names & synonyms

Indole-5-carboxaldehyde1196-69-6DTXSID20343325RefChem:790972DTXCID80294405627-955-11H-Indole-5-carbaldehyde5-Formylindole1h-indole-5-carboxaldehydeIndole-5-aldehydeMFCD02093664indole-5-carbaldehyde
Show more names
CL092e-5-carboxaL5-INDOLE ALDEHYDE5-Formyl-1H-indoleIndole-5-Carboxadehyde1H-indol-5-carbaldehyde
SCHEMBL97208CHEMBL3358223ADZUEEUKBYCSEY-UHFFFAOYSA-NCGC00188180-02SY014625F0001-0322Z2541983285-formyl-indole

Database identifiers

CAS
1196-69-6
PubChem CID
589040
DTXSID
DTXSID20343325
ChEMBL
CHEMBL3358223
EC Number
627-955-1
Nikkaji
J1.795.864J

Properties

Computed structural properties

XLogP
1.8
Topological polar surface area
32.9 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
1
Heavy atoms
11

Physicochemical properties

Melting point
100 · 100-103 °C(lit.)
Boiling point
339.1 · 339.1±15.0 °C(Predicted)
Density
1.278 · 1.278±0.06 g/cm3(Predicted)
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
solubility
DMSO, Methanol
form
Powder

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
hs_code
29339900
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications · 2 items

UsesReactant in preparation of curcumin derivatives as anti-proliferative & anti-inflammatory agents 1 Reactant in preparation of analogs of botulinum neurotoxin serotype A protease inhibitors 2 Reactant in stereoselective synthesis of dibenzylideneacetone derivatives as β-amyloid imaging probes 3 Reactant in synthesis of para-para stilbenophanes by McMurry coupling 4 Reactant in stereoselective synthesis of heteroaromatic (E)-α,β-unsaturated ketones from aldehydes 5 Reactant in structure-based drug design of aurora kinase A inhibitors.

UsesIndole-5-carboxaldehyde is used as a reactant in preparation of curcumin derivatives as anti-proliferative & anti-inflammatory agents; and in synthesis of para-para stilbenophanes by McMurry coupling. It is also used as a reactant in stereoselective synthesis of dibenzylideneacetone derivatives as β-amyloid imaging probes and in structure-based drug design of aurora kinase A inhibitors.

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
河北展药生物科技有限公司15369953316 +8615369953316 · [email protected]

Related reactions

126 records

Compound notes

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