1-Acetyl-6-aminoindoline

HCID 258564CAS 62368-29-0

Substructure search Find similar structures

Basic information

Standard SMILES: CC(=O)N1CCc2ccc(N)cc21
InChIKey: LOZKZWIQDVEDCQ-UHFFFAOYSA-N
Molecular formula: C10H12N2O
Average molar mass: 176.21 g/mol
Monoisotopic mass: 176.094963

Names & identifiers

Preferred name: 1-Acetyl-6-aminoindoline
IUPAC: 1-(6-amino-2,3-dihydroindol-1-yl)ethanone
English name: 1-Acetyl-6-aminoindoline
Molecular formula: C10H12N2O
Molecular weight: 176.22

Names & synonyms

1-Acetyl-6-aminoindolineDTXSID00293172RefChem:429010DTXCID10244312622-695-562368-29-01-(6-aminoindolin-1-yl)ethanone1-Acetyl-6-amino-2,3-dihydro-1H-indole1-(6-amino-2,3-dihydroindol-1-yl)ethanone1-(6-aminoindolin-1-yl)ethan-1-one1-(6-amino-2,3-dihydro-1H-indol-1-yl)ethan-1-oneMFCD00056021

Show more names

NSC 876236-Amino-N-acetylindoline1-Acetyl-6-aminoindoline 95+%1-(6-amino-1-indolinyl)ethanone1-Acetyl-6-aminoindoline powder1-Acetyl-6-amino-2,3-dihydroindole

MLS0026947691H-Indol-6-amine, 1-acetyl-2,3-dihydro-F2189-03151-(6-amino-2,3-dihydro-1H-indol-1-yl)ethanoneNSC876231-acetylindolin-6-amine1-acetyl-6-amino-indolineNCIOpen2_001034

Database identifiers

CAS: 62368-29-0
PubChem CID: 258564
DTXSID: DTXSID00293172
ChEMBL: CHEMBL1877102
EC Number: 622-695-5

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 46.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 217

Physicochemical properties

Melting point: 182 °C · 182 °C
storage temp.: 2 · 2-8°C
form: powder
color: yellow to tan
InChI: 1S/C10H12N2O/c1-7(13)12-5-4-8-2-3-9(11)6-10(8)12/h2-3,6H,4-5,11H2,1H3
InChIKey: LOZKZWIQDVEDCQ-UHFFFAOYSA-N
SMILES: CC(=O)N1CCc2ccc(N)cc12
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P501
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2933998090 · 2933998090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2933998090
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
Storage Class: 11 - Combustible Solids
Hazard statements: H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P270-P301+P312-P501

Chemistry & industry

Applications · 2 items

UsesReactant for preparation of:Transient receptor potential cation channel V1 (TRPV1) antagonistsInhibitor of the human immunodeficiency virus (HIV) envelope glycoprotein gp120 binding to the cluster of differentiation 4 (CD4) receptorAntiproliferative agentsSerotonin 5-HT2C/2B receptor antagonists

Uses1-Acetyl-6-aminoindoline is a reactant in the synthesis of anilines, phenols, and heterocycles with aryl iodides.