알테미시닉애씨드

Artemisinic Acid

HCID 10922465

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 80286-58-4
표준 SMILES: C=C(C(=O)O)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21
InChIKey: PLQMEXSCSAIXGB-SAXRGWBVSA-N
분자식: C15H22O2
평균 분자량: 234.33 g/mol
단동위원소 질량: 234.16197994

이름 및 식별자

우선 이름: Artemisinic Acid
IUPAC: 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
현지명: 알테미시닉애씨드
영어명: artemisic acid
분자식: C15H22O2
분자량: 234.33

이름 및 동의어

Artemisinic acidArtemisic acid80286-58-4(+)-artemisinic acid2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acidSINGLEEX ARTEMISINIC ACID53N99527G7CHEBI:637492-((1R,4R,4aS,8aR)-4,7-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl)prop-2-enoic acid1-Naphthaleneacetic acid, 1,2,3,4,4a,5,6,8a-octahydro-4,7-dimethyl-alpha-methylene-, (1R-(1alpha,4beta,4abeta,8abeta))-RefChem:114255617-040-5

이름 더 보기

알테미시닉애씨드Qinghao acidArtemisia AcidArtimisinic AcidARTEMISININIC ACID(+)-artemisinicaciArtemisic acid, 10 mM in DMSO4,11(13)-Cadinadien-12-oic acid

Arteannuic acidMFCD002385402-((1r,4r,4as,8ar)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl)acrylic acid1-NAPHTHALENEACETIC ACID, 1,2,3,4,4A,5,6,8A-OCTAHYDRO-4,7-DIMETHYL-.ALPHA.-METHYLENE-, (1R,4R,4AS,8AR)-QING HAU ACIDArtemisinicacidArtemisinic-acidUNII-53N99527G7

데이터베이스 식별자

CAS: 80286-58-4
PubChem CID: 10922465
ChEMBL: CHEMBL457385
ChEBI: CHEBI:63749
UNII: 53N99527G7
EC Number: 617-040-5
Nikkaji: J322.801K

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 17
형식 전하: 0
복잡도: 367

물리화학적 성질

녹는점: 129 · 129-131℃
끓는 점: 373.6 · 373.6±11.0 °C(Predicted)
밀도: 1.019 · 1.019
저장 조건: -20 °C · -20°C Freezer, Under inert atmosphere
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 4.32 · 4.32±0.11(Predicted)
물리적 상태: 고체
색상: 흰색에서 연한 노란색
InChI: InChI=1/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/t10-,12+,13+,14+/s3
InChIKey: PLQMEXSCSAIXGB-OGGOGTMWNA-N
SMILES: [C@]12([H])C=C(CC[C@@]1([H])[C@@H](CC[C@H]2C(=C)C(=O)O)C)C |&1:0,6,8,11,r|
LogP: 5.086 · 5.086 (est)

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 2 of 2 reports by companies.；There are 0 notifications provided by 0 of 2 reports by companies with hazard statement code(s).；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

Regulatory InformationStatus: Active Update: 26-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/5687

Hazard Classes and CategoriesNot Classified

규제 정보

Regulatory InformationStatus: Active Update: 26-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/5687

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

상·하류 제품 정보

상류 원료

공급사100 곳

成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]

山西玉宁生物科技有限公司13623677056

湖北万得化工有限公司15377098680 15377098680 · [email protected]

成都曼思特生物科技有限公司18010516991 · [email protected]

南京普怡生物科技有限公司13814510036 · [email protected]

추가 설명 · 1건

정의ChEBI: A monocarboxylic acid that is prop-2-enoic acid which is substituted at position 2 by a 4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group (the 1S,4R,4aS,8aR diastereoisomer). I is a sesquiterpenoid precursor of artemisinin, obtained from sweet wormwood, Artemisia annua.