코익솔

Coixol

HCID 10772

기본 정보

CAS: 532-91-2
표준 SMILES: COc1ccc2[nH]c(=O)oc2c1
InChIKey: MKMCJLMBVKHUMS-UHFFFAOYSA-N
분자식: C8H7NO3
평균 분자량: 165.15 g/mol
단동위원소 질량: 165.04259308

개요

6-methoxy-2-benzoxazolinone is a 2-benzoxazolinone that is substituted by a methoxy group at position 6. It has a role as an antibacterial agent, an anticonvulsant, an antifungal agent, a muscle relaxant and a plant metabolite. It is an aromatic ether and a benzoxazole. It is functionally related to a 2-benzoxazolinone.

이름 및 식별자

우선 이름: Coixol
IUPAC: 6-methoxy-3H-1,3-benzoxazol-2-one
현지명: 코익솔
영어명: 6-Methoxy-2-benzoxazolinone
분자식: C8H7NO3
분자량: 165.15

이름 및 동의어

Coixol532-91-26-Methoxy-2-benzoxazolinone6-methoxy-3H-1,3-benzoxazol-2-one6-Methoxybenzoxazolinone6-MBOADTXSID30201260RefChem:918912DTXCID301237516-METHOXYBENZO[D]OXAZOL-2(3H)-ONEMBOA2(3H)-Benzoxazolone, 6-methoxy-

이름 더 보기

코익솔Coixol, 10 mM in DMSO6-Methoxy-2-benzoxazolineChlorzoxazone Impurity 366-Methoxy benzoxazol-2-one6-methoxy-2-benzoxazolinon

6-Methoxy-2(3H)-benzoxazolone2-BENZOXAZOLINONE, 6-METHOXY-6-Methoxy-1,3-benzoxazol-2(3H)-oneMFCD000517266-methoxy-3H-benzooxazol-2-one6-methoxybenzoxazolin-2(3h)-one6-methoxy-benzoxazolin-2(3h)-one6-Methoxy-2-benzoxazolinone;6-MBOA

데이터베이스 식별자

CAS: 532-91-2
PubChem CID: 10772
DTXSID: DTXSID30201260
ChEMBL: CHEMBL454809
ChEBI: CHEBI:195240
Nikkaji: J11.724B

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 47.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 195

실험 및 물리화학적 성질

Melting Point160 - 161 °C

Physical DescriptionSolid

물리화학적 성질

녹는점: 151 · 151-156 °C(lit.)
끓는 점: 292.97 °C · 292.97°C (rough estimate)
밀도: 1.345 · 1.3450 (rough estimate)
굴절률: 1.5468 · 1.5468 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 에 용해됨아세톤, 디클로로메탄, 메탄올, 테트라히드로푸란
물리적 상태: 고체
산도 계수 (pKa): 8.73 · 8.73±0.70(Predicted)
색상: 베이지색
BRN: 141041 · 141041
InChI: 1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)
InChIKey: MKMCJLMBVKHUMS-UHFFFAOYSA-N
SMILES: COc1ccc2NC(=O)Oc2c1

안전 및 규제

안전 데이터

wgk: 3
rtecs: DM5275200
HS 번호: 2934999090
safety_code: 22-24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도6-Methoxybenzoxazolinone is an intermdiate in the synthesis of DIMBOA-4-O-β-D-glucuronide which is a metabolite of DIMBOA which acts as an antifungal and antialgal agent in crops. The benzoxazinone group within the structure allows for these effects.

일반 설명6-Methoxy-2-benzoxazolinone (MBOA) is obtained by reacting 2-amino-5-methoxyphenol hydrochloride with urea. MOBA is a naturally occurring auxin-inhibiting substance present in maize shoots.