CAS 31839-20-0 5-Hydroxy-4-methoxy-2-nitrobenzoic acid (HCID 13915669)

기본 정보

CAS: 31839-20-0
표준 SMILES: COc1cc([N+](=O)[O-])c(C(=O)O)cc1O
InChIKey: VAFJDIUJDDCMHN-UHFFFAOYSA-N
분자식: C8H7NO6
평균 분자량: 213.14 g/mol
단동위원소 질량: 213.02733694

이름 및 식별자

우선 이름: 5-Hydroxy-4-methoxy-2-nitrobenzoic acid
IUPAC: 5-hydroxy-4-methoxy-2-nitrobenzoic acid
현지명: 5-히드록시-4-메톡시-2-니트로벤조산
영어명: 5-Hydroxy-4-methoxy-2-nitrobenzoic acid
분자식: C8H7NO6
분자량: 213.14

이름 및 동의어

5-hydroxy-4-methoxy-2-nitrobenzoic acid31839-20-0DTXSID50552448RefChem:303417DTXCID30503231MFCD106669415-Hydroxy-4-methoxy-2-nitro-benzoic acidSCHEMBL215923AKOS015856257AF-0707PB425303-hydroxy-4-methoxy-6-nitrobenzoic acid

이름 더 보기

5-히드록시-4-메톡시-2-니트로벤조산600gp-Anisic acid, 5-hydroxy-2-nitro- (8CI)5-Carboxy-2-methoxy-4-nitrophenol, 4-Carboxy-2-hydroxy-5-nitroanisole

SY034477EN300-33663Z359327188Benzoic acid, 5-hydroxy-4-methoxy-2-nitro-5-hydroxy-4-methoxy-2-nitrobenzoicacidFT-06828445-Hydroxy-4-methoxy-2-nitrobenzoic acid 95+%SCHEMBL29465792

데이터베이스 식별자

CAS: 31839-20-0
PubChem CID: 13915669
DTXSID: DTXSID50552448

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 113 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 262

물리화학적 성질

녹는점: 181 °C · 181 °C (decomp)
끓는 점: 456.1 · 456.1±45.0 °C(Predicted)
밀도: 1.564 · 1.564±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): 2.34 · 2.34±0.25(Predicted)
InChI: InChI=1S/C8H7NO6/c1-15-7-3-5(9(13)14)4(8(11)12)2-6(7)10/h2-3,10H,1H3,(H,11,12)
InChIKey: VAFJDIUJDDCMHN-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(O)=C(OC)C=C1[N+]([O-])=O

안전 및 규제

안전 데이터

HS 번호: 2918290090
위험 등급: IRRITANT

화학 및 산업

응용 분야 · 2건

개요5-Hydroxy-4-methoxy-2-nitrobenzoic acid is an important organic synthetic reagent or pharmaceutical intermediate, which can be used in the preparation of anticancer drug Gefitinib intermediate and targeted drug AZD3759 intermediate. It is also an antioxidant synthesised from alpha tocopherol. It has the effect of scavenging hydroxyl radicals and reactive oxygen species.5-Hydroxy-4-methoxy-2-nitrobenzoic acid is used as an antioxidant in food and cosmetics. The compound also reacts with linoleic acid to form phenolic products with antioxidant activity.

용도5-Hydroxy-4-methoxy-2-nitrobenzoic Acid is used in the preparation of 6,7-dialkoxybiaryl-based inhibitors for phosphodiesterase 10 A (PDE10A).