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3-Acetylindole

3-Acetylindole structure

CAS No:
703-80-0
Formula:
C10H9NO
Chemical Name:
3-Acetylindole
Synonyms:
Ethanone,1-(1H-indol-3-yl)-;Ketone,indol-3-yl methyl;1-(1H-Indol-3-yl)ethanone;3-Acetylindole;3-Acetyl-1H-indole;3-Indolyl methyl ketone;NSC 47180;NSC 58084;1-(1H-Indol-3-yl)ethan-1-one;343332-28-5
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

yellow to light brown powder

3-Acetylindole Basic Attributes

Molecular Weight：

159.18

Exact Mass：

159.18

BRN：

122579

EC Number：

211-875-5

UNII：

0HAT270V6U

NSC Number：

58084|47180

DSSTox ID：

DTXSID10220570

HScode：

29339990

Characteristics

PSA：

32.9

XLogP3：

2.1

Appearance：

Yellow to light brown Powder

Density：

1.2±0.1 g/cm3

Melting Point：

192.3 °C

Boiling Point：

333.9°C at 760 mmHg

Flash Point：

163.7±27.8 °C

Refractive Index：

1.648

Storage Conditions：

Store below +30°C.

Safety Information

Hazard category：

IRRITANT

Transport codes：

NONH for all modes of transport

wgk germany：

safety instructions：

22-24/25

RTECS Number：

OB4520000

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

3-acetylindole

3-Acetylindole Use and Manufacturing

Reactant for preparation of:• ;Indole derivatives as antitumor agents1• ;Endothelin-1 antagonists2• ;Oncrasin-1 derivatives as inhibitors of the C-terminal domain of RNA polymerase II with antitumor activities3• ;Inhibitors of hepatitis C NS3/4A serine protease4• ;Antibacterial agens against MDR Staphylococcus aureus strains5• ;Antimalarial agents6• ;Anti-bovine viral diarrhea virus (BVDV) agents7• ;HIV-1 integrase inhibitors8• ;Inhibitors of NF-κB transcription regulation related to TNF-α cytokine release9

Computed Properties

Molecular Weight:159.18
XLogP3:2.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:159.068413911
Monoisotopic Mass:159.068413911
Topological Polar Surface Area:32.9
Heavy Atom Count:12
Complexity:190
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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