Ethamivan

HCID 9363

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 304-84-7
표준 SMILES: CCN(CC)C(=O)c1ccc(O)c(OC)c1
InChIKey: BQJODPIMMWWMFC-UHFFFAOYSA-N
분자식: C12H17NO3
평균 분자량: 223.27 g/mol
단동위원소 질량: 223.1208434

이름 및 식별자

우선 이름: Ethamivan
IUPAC: N,N-diethyl-4-hydroxy-3-methoxybenzamide
영어명: ETHAMIVAN
분자식: C12H17NO3
분자량: 223.27

이름 및 동의어

ETHAMIVANEtamivan304-84-7VandidEmivanEtamivanumN,N-DiethylvanillamideN,N-Diethyl-4-hydroxy-3-methoxybenzamideBenzamide, N,N-diethyl-4-hydroxy-3-methoxy-NSC-406087ClairvanDTXSID3023007

이름 더 보기

RomecorSevanilSevinalSimaronCorivanil

M44O63YPV9CHEBI:92675NSC406087DTXCID103007RefChem:591359R07AB04206-157-3Vanillic acid diethylamide

데이터베이스 식별자

CAS: 304-84-7
PubChem CID: 9363
DTXSID: DTXSID3023007
ChEMBL: CHEMBL1229908
ChEBI: CHEBI:92675
UNII: M44O63YPV9
EC Number: 206-157-3
Nikkaji: J5.492E

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 49.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 16
형식 전하: 0
복잡도: 228

실험 및 물리화학적 성질

Solubility>33.5 [ug/mL] (The mean of the results at pH 7.4)

Melting Point95-95.5

Kovats Retention Index · 2건

1930；1865.1；1885；1894；1930

1885.6

Collision Cross Section · 2건

148.53 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；163.49 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；142.74 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

149 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점: 96 · 96-97 °C
끓는 점: 364.56 °C · 364.56°C (rough estimate)
밀도: 1.1223 · 1.1223 (rough estimate)
굴절률: 1.53 · 1.5300 (estimate)
저장 조건: -20 °C · Store at -20°C
용해도: 0.1 g/mL, · 메탄올: 0.1 g/mL, 투명
산도 계수 (pKa): 8.73 · 8.73±0.20(Predicted)
물리적 상태: 고체
색상: White to off-white
Merck: 13 · 13,3756

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.；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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (100%)

안전 데이터

wgk: 3
rtecs: YW5250000
ridadr: UN 2811 6.1/PG 3
독성: LD50 i.p. in rats: 28 mg/kg (Caujolle)
risk_code: 25
hazard_code: T
safety_code: 36/37/39-45
포장분류: III
위험 등급: 6.1(b)

화학 및 산업

약리 정보

ATC Code · 2건

R - Respiratory system；R07 - Other respiratory system products；R07A - Other respiratory system products；R07AB - Respiratory stimulants；R07AB04 - Etamivan

QR - Respiratory system；QR07 - Other respiratory system products；QR07A - Other respiratory system products；QR07AB - Respiratory stimulants；QR07AB04 - Etamivan