5-(tert-Butyl)-3,3-dimethyl-6-nitrobenzofuran-2(3H)-one

HCID 59544154CAS 1246213-39-7

기본 정보

표준 SMILES: CC(C)(C)c1cc2c(cc1[N+](=O)[O-])OC(=O)C2(C)C
InChIKey: PAPCLUJQMFCTDR-UHFFFAOYSA-N
분자식: C14H17NO4
평균 분자량: 263.29 g/mol
단동위원소 질량: 263.11575802

이름 및 식별자

우선 이름: 5-(tert-Butyl)-3,3-dimethyl-6-nitrobenzofuran-2(3H)-one
IUPAC: 5-tert-butyl-3,3-dimethyl-6-nitro-1-benzofuran-2-one
영어명: 2(3H)-Benzofuranone, 5-(1,1-diMethylethyl)-3,3-diMethyl-6-nitro-
분자식: C14H17NO4
분자량: 263.29

이름 및 동의어

1246213-39-75-(tert-Butyl)-3,3-dimethyl-6-nitrobenzofuran-2(3H)-one5-tert-butyl-3,3-dimethyl-6-nitro-1-benzofuran-2-one5-(1,1-Dimethylethyl)-3,3-dimethyl-6-nitro-2(3H)-benzofuranone5-tert-butyl-3,3-dimethyl-6-nitro-2,3-dihydro-1-benzofuran-2-one5-tert-butyl-3,3-dimethyl-6-nitrobenzofuran-2(3H)-oneSCHEMBL3767545-Tert-butyl-3,3-dimethyl-6-nitro-benzofuran-2-oneDTXSID70732341PAPCLUJQMFCTDR-UHFFFAOYSA-N2(3H)-Benzofuranone, 5-(1,1-diMethylethyl)-3,3-diMethyl-6-nitro-5-tert-Butyl-3,3-dimethyl-6-nitro-1-benzofuran-2(3H)-one

데이터베이스 식별자

CAS: 1246213-39-7
PubChem CID: 59544154
DTXSID: DTXSID70732341

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 72.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 19
형식 전하: 0
복잡도: 405

물리화학적 성질

저장 조건: 2 · 2-8°C
용해도: 클로로포름; 디클로로메탄; 메탄올 에 용해됨
물리적 상태: 고체
색상: 회백색

안전 및 규제

안전 데이터

HS 번호: 2914390090

화학 및 산업

응용 분야

용도5-(1,1-Dimethylethyl)-3,3-dimethyl-6-nitro-2(3H)-benzofuranone is an intermediate in synthesizing Ivacaftor Carboxylic Acid (I940605). It is an impurity of Ivacaftor (I940600); a drug used in the treatment of cystic fibrosis.