Hydrocarbostyril

HCID 64796CAS 553-03-7
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Basic information

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

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 properties

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

Experimental & physicochemical properties

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

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302 (98.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (97.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]；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, 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.；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.

Not Classified；Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and Categories · 2 items

Acute Tox. 4 (98.6%)；Skin Irrit. 2 (100%)；Skin Sens. 1 (97.2%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

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

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

Suppliers50 total

合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
河北展药生物科技有限公司15369953316 +8615369953316 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Additional notes

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

Related reactions

136 records
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Linked notes

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