2,3-Epoxy-2-methyl-1,4-naphthoquinone

HCID 85845CAS 15448-59-6

기본 정보

표준 SMILES: CC12OC1C(=O)c1ccccc1C2=O
InChIKey: NNUKDUBCRRYXDC-UHFFFAOYSA-N
분자식: C11H8O3
평균 분자량: 188.18 g/mol
단동위원소 질량: 188.04734412

이름 및 식별자

우선 이름: 2,3-Epoxy-2-methyl-1,4-naphthoquinone
IUPAC: 1a-methyl-7aH-naphtho[2,3-b]oxirene-2,7-dione
영어명: Naphth[2,3-b]oxirene-2,7-dione, 1a,7a-dihydro-1a-methyl- (9CI)
분자식: C11H8O3
분자량: 188.18

이름 및 동의어

Menadione epoxide15448-59-6Menadione-2,3-epoxideMenadione oxideVitamin K3 2,3-oxideNSC 656692,3-epoxy-2-methyl-1,4-naphthoquinoneRefChem:908668Menadione 2,3-Epoxide1a-methyl-7aH-naphtho[2,3-b]oxirene-2,7-dione2,3-Epoxy-2,3-dihydro-2-methyl-1,4-naphthoquinone1a-Methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione

이름 더 보기

VitaminK1Impurity7Phytonadione ImpurityVitamin K3 2,3-epoxideVitamin K1 Impurity 19Phytonadione Impurity 19

1,4-Naphthoquinone, 2,3-epoxy-2,3-dihydro-2-methyl-Naphth[2,3-b]oxirene-2,7-dione, 1a,7a-dihydro-1a-methyl-2-Methyl-2,3-epoxy-2,3-dihydro-1,4-naphthoquinoneNaphth(2,3-b)oxirene-2,7-dione, 1a,7a-dihydro-1a-methyl-DTXSID80934995NSC-65669Vitamin K1 Impurity 30Vitamin K1 Impurity 95

데이터베이스 식별자

CAS: 15448-59-6
PubChem CID: 85845
DTXSID: DTXSID80934995
ChEMBL: CHEMBL3220796
Nikkaji: J103.791I

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 46.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 14
형식 전하: 0
복잡도: 322

물리화학적 성질

녹는점: 100 · 100-101 °C
끓는 점: 357.4 · 357.4±42.0 °C(Predicted)
밀도: 1.406 · 1.406±0.06 g/cm3(Predicted)
저장 조건: -20 °C · -20°C
물리적 상태: powder
색상: white
BRN: 144630 · 144630
주요 응용: 세포 분석
InChI: 1S/C11H8O3/c1-11-9(13)7-5-3-2-4-6(7)8(12)10(11)14-11/h2-5,10H,1H3
InChIKey: NNUKDUBCRRYXDC-UHFFFAOYSA-N
SMILES: O=C1C2(C)C(O2)C(C3=CC=CC=C31)=O

안전 및 규제

안전 데이터

wgk: WGK 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Menadione 2,3-Epoxide is a Vitamin K derivative found to induce selective tumor cytotoxicty in neublastoma as well as induce apotosis through activiation of ROS-dependent ERK and JNK protein phosphorylation.