HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.8.0
  1. Home
  2. /Compound

Hydrocarbostyril

HCID 64796
New noteNew reactionRequest quotes
Print preview

Completing data — refresh the page later to see the latest

Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
553-03-7
Standard SMILES
O=C1CCc2ccccc2N1
InChIKey
TZOYXRMEFDYWDQ-UHFFFAOYSA-N
Molecular formula
C9H9NO
Average molar mass
147.17 g/mol
Monoisotopic mass
147.06841391

Overview

3,4-Dihydro-2(1H)-quinolinone is a member of quinolines.

Names & identifiers

Preferred name
Hydrocarbostyril
IUPAC
3,4-dihydro-1H-quinolin-2-one
English name
3,4-DIHYDROQUINOLIN-2(1H)-ONE
Molecular formula
C9H9NO
Molecular weight
147.17

Names & synonyms

553-03-73,4-Dihydro-2(1H)-quinolinone3,4-Dihydroquinolin-2(1H)-oneHydrocarbostyril3,4-Dihydrocarbostyril3,4-Dihydro-2-quinolinolo-Aminohydrocinnamic acid lactam2-Oxo-1,2,3,4-tetrahydroquinoline2CKG6TX32FNSC-49170DTXSID40203816RefChem:788994
Show more names
3,4-Dihydro-2-quinolinoneinoneDIHYDROCARBOSTYRILdihydro-α-quinolone
DTXCID70126307621-863-5942-197-41,2,3,4-tetrahydroquinolin-2-one3,4-dihydro-1H-quinolin-2-one2(1H)-Quinolinone, 3,4-dihydro-Dihydro-quinolinoneMFCD00016722

Database identifiers

CAS
553-03-7
PubChem CID
64796
DTXSID
DTXSID40203816
ChEMBL
CHEMBL388582
ChEBI
CHEBI:194726
UNII
2CKG6TX32F
EC Number
621-863-5、942-197-4
Nikkaji
J6.725C

Properties

Computed structural propertiesFilling in

XLogP
1.1
Topological polar surface area
29.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
0
Heavy atoms
11
Formal charge
0
Complexity
167

Experimental & physicochemical properties

LogP1.34
Solubility15.9 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point
165 · 165-167 °C (lit.)
Boiling point
267.28 °C · 267.28°C (rough estimate)
Density
1.1135 · 1.1135 (rough estimate)
refractive index
1.52 · 1.5200 (estimate)
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
solubility
30 mg/ml,DMSO: · DMF: 30 mg/ml,DMSO: 30 mg/ml,DMSO:PBS (pH 7.2) (1:6): 0.14 mg/ml
form
Crystalline Powder
pka
14.76 · 14.76±0.20(Predicted)
color
Off-white
Water Solubility
Slightly soluble in water.
Sensitive

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 5 items

Warning

H302 (98.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 71 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Not Classified

Hazard information

Hazard Classes and Categories · 2 items

Acute Tox. 4 (98.6%)

Not Classified

Safety data

wgk
2
ridadr
2811
hs_code
29337900
risk_code
22-36/37/38-43
Signal word
Warning
Symbol(GHS)
GHS07,GHS06
hazard_code
Xn,Xi
hazard_note
Irritant
safety_code
26-36/37
hazard_class
6.1(b)
Storage Class
11 - Combustible Solids
packing_group
III
target organs
Respiratory system
Hazard statements
H301-H302-H315-H317-H319-H335

Chemistry & industry

Applications · 3 items

Uses3,4-Dihydro-2-(1H)-quinolinone may be employed as medium supplement in the culture medium of Pseudomonas ayucida during enrichment culture experiments. It is used to prepare potent bicyclic peptide deformylase inhibitors with antibacterial effects. It is also used to synthesize substituted iminopiperidines as inhibitors of human nitric oxide synthase isoforms.

Uses3,4-Dihydro-2(1H)-quinolinone may be employed as medium supplement in the culture medium of Pseudomonas ayucida during enrichment culture experiments.

General DescriptionSeries of 3,4-dihydro-2(1H)-quinolinone derivatives having sigma-1 receptor (σ1R) antagonist activity have been synthesized. 3,4-dihydro-2((1)H)-quinolinones have been synthesized using N-(1′-alkoxy)cyclopropyl-2-haloanilines as starting reagent. Cyclopropane ring expansion in the presence of palladium catalyst is the major step involved in the synthesis. Library of 3,4-dihydro-2(1H)-quinolinones have been synthesized through the rearrangement of β-lactam intermediates on the solid-phase

Upstream & downstream products

Upstream raw materials

N-BOC-3,4-Dihydro-2(1H)-quinolinone3-CHLORO-N-PHENYLPROPANAMIDE1-Indanone

Downstream products

CilostazolVESNARINONE2-dioxaborolan-2-yl)quinolin-2(1H)-one6,8-DINITRO-3,4-DIHYDRO-1H-QUINOLIN-2-ONE6,8-Dichloro-3,4-dihydro-1H-quinolin-2-one

Related reactions

136 records
New reaction record
HRID 6812 reaction equation
HRID 6812As reactantuspto-grants-2006_08
HRID 44172 reaction equation
HRID 44172As reactantuspto-grants-2013_09
HRID 100972 reaction equation
HRID 100972As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 107381 reaction equation
HRID 107381As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 121964 reaction equation
HRID 121964As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 149136 reaction equation
HRID 149136As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 176447 reaction equation
HRID 176447As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 188323 reaction equation
HRID 188323As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
Page 1 of 17

Compound notes

Loading…

On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
More actions
New noteNew reactionRequest quotes
Light Sensitive
Merck
13 · 13,4800
InChI
InChI=1S/C9H9NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4H,5-6H2,(H,10,11)
InChIKey
TZOYXRMEFDYWDQ-UHFFFAOYSA-N
SMILES
N1C2=C(C=CC=C2)CCC1=O
CAS DataBase Reference
553 · 553-03-7(CAS DataBase Reference)
FDA UNII
2 CKG6TX32F · 2CKG6TX32F
UNSPSC Code
12352100 · 12352100
NACRES
22 · NA.22
Symbol(GHS)
7 · GHS07,GHS06
Signal word
Warning
Hazard statements
301 · H301-H302-H315-H317-H319-H335
Precautionary statements
280 a-P301+P310a-P405-P501a-P261-P280-P305+P351+P338 · P280a-P301+P310a-P405-P501a-P261-P280-P305+P351+P338
target organs
Respiratory system
Hazard Codes
Xn,Xi
Risk Statements
22 · 22-36/37/38-43
Safety Statements
26 · 26-36/37
RIDADR
2811 · 2811
WGK Germany
2 · 2
Hazard Note
Irritant
HazardClass
6.1 · 6.1(b)
PackingGroup
III
HS Code
29337900 · 29337900
Storage Class
11 · 11 - Combustible Solids
Hazard Classifications
4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
Hazard Classifications
Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements
P280a-P301+P310a-P405-P501a-P261-P280-P305+P351+P338
6,8-Dibromo-3,4-dihydroquinolin-2(1H)-one

Additional notes

DefinitionChEBI: 3,4-Dihydro-2(1H)-quinolinone is a member of quinolines.