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Benz[cd]indol-2(1H)-one

Benz[cd]indol-2(1H)-one structure

CAS No:
130-00-7
Formula:
C11H7NO
Chemical Name:
Benz[cd]indol-2(1H)-one
Synonyms:
Benz[cd]indol-2(1H)-one;Naphthostyril;2(1H)-peri-Naphthazolone;2(1H)-Perinaphthazolone;1-Naphthalenecarboxylic acid,8-amino-,lactam;Naphtholactam;1,8-Naphtholactam;NSC 25094;Benz[c,d]indole-2(1H)-one;1H-Benzo[cd]indol-2-one
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Benz[cd]indol-2(1H)-one Basic Attributes

Molecular Weight：

169.18

Exact Mass：

169.18

EC Number：

204-973-4

NSC Number：

25094

DSSTox ID：

DTXSID5059610

HScode：

29337900

Characteristics

PSA：

29.1

XLogP3：

2.1

Appearance：

light yellow powder

Density：

1.1616 (rough estimate)

Melting Point：

181 °C

Boiling Point：

298.46°C (rough estimate)

Flash Point：

128.9±3.1 °C

Refractive Index：

1.4900 (estimate)

Water Solubility：

methanol: soluble25mg/mL, clear to slightly hazy, yellow to brown

Vapor Pressure：

0.0521mmHg at 25°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

safety instructions：

24/25

RTECS Number：

DE3202000

Marks：

Precautionary statement(s)：

P264, P270, P273, P280, P301+P312, P305+P351+P338, P330, P337+P313, P391, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (93.48%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|Aggregated GHS information provided by 46 companies from 4 notifications to the ECHA C&L Inventory.

Drug Information

MeSH Entry Terms：

benz(cd)indol-2(1H)-one

Benz[cd]indol-2(1H)-one Use and Manufacturing

Methods of Manufacturing

Obtained by rearrangement with 1, 8-naphthalimide. Add water, sodium hydroxide solution and caustic potash solution to the reaction pot, add sodium hypochlorite and diffusing agent NNO while stirring, add 1, 8-naphthalimide at 30℃, and keep at 28-30℃ for 2.5 hours. Sodium hypochlorite was kept in excess during the reaction. At the end of the heat preservation, excess sodium hypochlorite was eliminated with sodium bisulfite and adjusted to 9.5-10 with hydrochloric acid. Unreacted naphthalene diimide was filtered off, and the filtrate was acidified with hydrochloric acid to a pH of 2-3 below 40°C. Heat to 80-85°C, hold for half an hour, and close the loop. Cool to 60℃, filter and wash to obtain 1, 8-naphthalene imide.

Uses

• ;Reactant in photo-Fries rearrangement1• ;Reactant in preparation of potential antitumor agents2• ;Reactant in synthesis of inhibitors of thymidylate synthase3

Manufacturing Info：

Benz[cd]indol-2(1H)-one: ACTIVE

Computed Properties

Molecular Weight:169.18
XLogP3:2.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Exact Mass:169.052763847
Monoisotopic Mass:169.052763847
Topological Polar Surface Area:29.1
Heavy Atom Count:13
Complexity:238
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Benzyl alcohol

Potassium hydroxide

Sodium bisulfite

Sodium hypochlorite

1,2-Dichlorobenzene

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