N-Methylisatoic anhydride

HCID 25160CAS 10328-92-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cn1c(=O)oc(=O)c2ccccc21
InChIKey: KJMRWDHBVCNLTQ-UHFFFAOYSA-N
분자식: C9H7NO3
평균 분자량: 177.16 g/mol
단동위원소 질량: 177.04259308

개요

N-methylisatoic anhydride is a 3,1-benzoxazin-1,4-dione having an N-methyl substituent.

이름 및 식별자

우선 이름: N-Methylisatoic anhydride
IUPAC: 1-methyl-3,1-benzoxazine-2,4-dione
영어명: N-methylisatoic anhydride
분자식: C9H7NO3
분자량: 177.16

이름 및 동의어

N-Methylisatoic anhydride10328-92-4N-Methyl IA1-Methyl-2H-3,1-benzoxazine-2,4(1H)-dione2H-3,1-BENZOXAZINE-2,4(1H)-DIONE, 1-METHYL-7SWE4B4CY2NSC-76087DTXSID8065036CHEBI:59054RefChem:163844DTXCID9032793233-714-8

이름 더 보기

MIANSC439NSC 439NSC-439AKOS 226AI300638NSC 76087MIA human4-dithiinAI3 00638

1-Methyl-1H-benzo[d][1,3]oxazine-2,4-dione1-methyl-3,1-benzoxazine-2,4-dioneMFCD00006815N-Methyl-N-carboxyanthranilic anhydrideN-methylisatoic acid anhydrideMLS002693972NSC76087Methyl-N-carboxyanthranilic anhydride

데이터베이스 식별자

CAS: 10328-92-4
PubChem CID: 25160
DTXSID: DTXSID8065036
ChEMBL: CHEMBL1903371
ChEBI: CHEBI:59054
UNII: 7SWE4B4CY2
EC Number: 233-714-8
Nikkaji: J67.822H

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 46.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 251

물리화학적 성질

녹는점: 165 °C · 165 °C (dec.)(lit.)
끓는 점: 309.06 °C · 309.06°C (rough estimate)
밀도: 1.3312 · 1.3312 (rough estimate)
증기 밀도: 6.1 · 6.1 (vs air)
굴절률: 1.52 · 1.5200 (estimate)
저장 조건: Inert atmosphere,Room Temperature
용해도: DMSO에 용해됨
물리적 상태: Solid
산도 계수 (pKa): -2.24 · -2.24±0.20(Predicted)
색상: White to yellow
InChI: InChI=1S/C9H7NO3/c1-10-7-5-3-2-4-6(7)8(11)13-9(10)12/h2-5H,1H3
InChIKey: KJMRWDHBVCNLTQ-UHFFFAOYSA-N
SMILES: N1(C)C2=CC=CC=C2C(=O)OC1=O
EPA: 2 H-3,1-Benzoxazine-2,4 · 2H-3,1-Benzoxazine-2,4(1H)-dione, 1-methyl- (10328-92-4)

화학적 성질

brownish chunks

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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: DM3140000
HS 번호: 2934.99.4400
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information2H-3,1-Benzoxazine-2,4(1H)-dione, 1-methyl-: INACTIVE

응용 분야

용도N-Methylisatoic anhydride is a 2'-OH selective acylation agent of RNAs, and is widely used for resolving secondary RNA structures using the SHAPE (Selective 2'-Hydroxyl Acylation Analyzed by Primer Extension) technology.