스코폴레틴

Scopoletin

HCID 5280460CAS 92-61-5

기본 정보

표준 SMILES: COc1cc2ccc(=O)oc2cc1O
InChIKey: RODXRVNMMDRFIK-UHFFFAOYSA-N
분자식: C10H8O4
평균 분자량: 192.17 g/mol
단동위원소 질량: 192.04225874

개요

Scopoletin is a hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6. It has a role as a plant growth regulator and a plant metabolite. It is functionally related to an umbelliferone.

이름 및 식별자

우선 이름: Scopoletin
IUPAC: 7-hydroxy-6-methoxychromen-2-one
현지명: 스코폴레틴
영어명: Scopoletin
분자식: C10H8O4
분자량: 192.17

이름 및 동의어

scopoletin92-61-5Gelseminic acid7-Hydroxy-6-methoxy-2H-chromen-2-oneScopoletol6-MethylesculetinMurrayetinScopoletineChrysatropic acidEscopoletin7-Hydroxy-6-methoxycoumarin6-O-Methylesculetin

이름 더 보기

스코폴레틴6-METHOXYCOUMARINBaogongteng B

7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one6-Methoxy-7-hydroxycoumarin2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-6-Methoxyumbelliferonebeta-MethylesculetinEsculetin 6-methyl ether7-hydroxy-6-methoxychromen-2-oneEsculetin-6-methyl ether

데이터베이스 식별자

CAS: 92-61-5
PubChem CID: 5280460
DTXSID: DTXSID0075368
ChEMBL: CHEMBL71851
ChEBI: CHEBI:17488
UNII: KLF1HS0SXJ
EC Number: 202-171-9
Nikkaji: J4.658B

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 261

실험 및 물리화학적 성질

Chemical ClassesBiological Agents -> Plant Toxins

Melting Point204 °C

Physical Description · 2건

Solid; [Merck Index] Tan powder; [Acros Organics MSDS]

Solid

Collision Cross Section · 2건

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

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

물리화학적 성질

녹는점: 203 · 203-205 °C (lit.)
끓는 점: 288.14 °C · 288.14°C (rough estimate)
밀도: 1.2932 · 1.2932 (rough estimate)
굴절률: 1.543 · 1.5430 (estimate)
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨, 가온), 에틸아세테이트(약간 용해됨, 가온), 메탄올(약간 용해됨, 가온)
산도 계수 (pKa): 7.91 · 7.91±0.20(Predicted)
물리적 상태: 결정성 분말
색상: 베이지색
수용성: 약간 용해됨
Merck: 14 · 14,8408
BRN: 156296 · 156296
InChI: 1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
InChIKey: RODXRVNMMDRFIK-UHFFFAOYSA-N
SMILES: COc1cc2C=CC(=O)Oc2cc1O
LogP: 1.28 · 1.280 (est)
NIST: 7 · 7-Hydroxy-6-methoxy-2h-1-benzopyran-2-one(92-61-5)
EPA: Scopoletin (92-61-5)

화학적 성질

Crystalline Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 72 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazards SummaryAn irritant; [Acros Organics MSDS] See Coumarin.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 2
rtecs: GN6930000
HS 번호: 29322090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
기존화학 물질: KE-20620
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Metabolism/MetabolitesScopoletin has known human metabolites that include Scopoletin hydroxy-glucuronide.

Cellular LocationsCytoplasm

용도 및 제조

UsesPlant growth factor derived from the root of Scopolia carniolica or Scopolia japonica. [ChemIDplus]

응용 분야

일반 설명Scopoletin is a coumarin compound and pharmacologically active chemical that is found in various plant species.

상·하류 제품 정보

상류 원료

하류 제품

에스쿨레틴

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

北京华美互利生物化工010-56205725 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

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

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

추가 설명

정의ChEBI: A hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6.

연결된 노트

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