Hydrocarbostyril (HCID 64796)

이름 및 식별자

우선 이름: Hydrocarbostyril
IUPAC: 3,4-dihydro-1H-quinolin-2-one
영어명: 3,4-DIHYDROQUINOLIN-2(1H)-ONE
분자식: C9H9NO
분자량: 147.17

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 29.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 167

실험 및 물리화학적 성질

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

물리화학적 성질

녹는점: 165 · 165-167 °C (lit.)
끓는 점: 267.28 °C · 267.28°C (rough estimate)
밀도: 1.1135 · 1.1135 (rough estimate)
굴절률: 1.52 · 1.5200 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 30 mg/ml,DMSO: · DMF: 30 mg/ml,DMSO: 30 mg/ml,DMSO:PBS (pH 7.2) (1:6): 0.14 mg/ml
물리적 상태: 결정성 분말
산도 계수 (pKa): 14.76 · 14.76±0.20(Predicted)
색상: 회백색
수용성: 물에 약간 용해됩니다.
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

화학적 성질

Off-white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 6건

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.

유해성 정보

Hazard Classes and Categories · 2건

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

Not Classified

안전 데이터

wgk: 2
ridadr: 2811
HS 번호: 29337900
risk_code: 22-36/37/38-43
hazard_code: Xn,Xi
safety_code: 26-36/37
포장분류: III
위험 등급: 6.1(b)
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도3,4-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.

일반 설명Series 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