CAS 16078-35-6 1,5-Diacetylindoline (HCID 3280850)

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Basic information

CAS: 16078-35-6
Standard SMILES: CC(=O)c1ccc2c(c1)CCN2C(C)=O
InChIKey: DDTZNSOMVMYKHA-UHFFFAOYSA-N
Molecular formula: C12H13NO2
Average molar mass: 203.24 g/mol
Monoisotopic mass: 203.09462866

Names & identifiers

Preferred name: 1,5-Diacetylindoline
IUPAC: 1-(1-acetyl-2,3-dihydroindol-5-yl)ethanone
English name: 1 5-Diacetylindoline 97
Molecular formula: C12H13NO2
Molecular weight: 203.24

Names & synonyms

1,5-Diacetylindoline16078-35-6DTXSID203909951-(1-acetyl-2,3-dihydro-1h-indol-5-yl)ethanoneRefChem:417168DTXCID70341856625-120-61,1'-(Indoline-1,5-diyl)diethanone1-(1-acetyl-2,3-dihydroindol-5-yl)ethanone1,1'-(Indoline-1,5-diyl)bis(ethan-1-one)1 5-DIACETYLINDOLINE 97MFCD00459527

Show more names

1 5-Diacetylindoline 971,5-Diacetylindoline 97%Ethanone, 1-(1-acetyl-2,3-dihydro-1H-indol-5-yl)-

1-(5-acetyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one1,5-Diacetylindoline, 97%SCHEMBL868561SCHEMBL29446551DDTZNSOMVMYKHA-UHFFFAOYSA-N1-(1-acetylindolin-5-yl)ethanoneAKOS015898088SB64237

Database identifiers

CAS: 16078-35-6
PubChem CID: 3280850
DTXSID: DTXSID20390995
EC Number: 625-120-6
Nikkaji: J514.758A

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 37.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 287

Physicochemical properties

Melting point: 137 · 137-141 °C (lit.)
Boiling point: 471.6 · 471.6±45.0 °C(Predicted)
Density: 1.179 · 1.179±0.06 g/cm3(Predicted)
pka: -1.84 · -1.84±0.20(Predicted)
form: solid
InChI: 1S/C12H13NO2/c1-8(14)10-3-4-12-11(7-10)5-6-13(12)9(2)15/h3-4,7H,5-6H2,1-2H3
InChIKey: DDTZNSOMVMYKHA-UHFFFAOYSA-N
SMILES: CC(=O)N1CCc2cc(ccc12)C(C)=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications

Chemistry & industry

Applications · 1 item

UsesReactant for α-arylation reactionsReactant for preparation of 5-HT1B receptor antagonistsReactant for synthesis of N-(1-benzo[1,3]dioxol-5-yl)ethyl-, N-[1-(2,3-dihydro-benzofuran-5-yl)ethyl-, and N-[1-(2,3-dihydro-1H-indol-5-yl)ethylacrylamides as KCNQ2 opener agentsReactant for preparation of 1-acyl-7-nitroindolines as L-glutamate photoreleasing agents in cerebellar granule neurons