2-[(4,6-DIMETHOXYPyrimidine-2-YL)OXY]벤조산

2-((4,6-Dimethoxypyrimidin-2-yl)oxy)benzoic acid

HCID 184185CAS 110284-78-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1cc(OC)nc(Oc2ccccc2C(=O)O)n1
InChIKey: KPJNHFDQZKAJKW-UHFFFAOYSA-N
분자식: C13H12N2O5
평균 분자량: 276.24 g/mol
단동위원소 질량: 276.07462148

이름 및 식별자

우선 이름: 2-((4,6-Dimethoxypyrimidin-2-yl)oxy)benzoic acid
IUPAC: 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
현지명: 2-[(4,6-DIMETHOXYPyrimidine-2-YL)OXY]벤조산
영어명: 2-[(4,6-Dimethoxypyrimidin-2-yl)oxy]benzoic acid
분자식: C13H12N2O5
분자량: 276.24

이름 및 동의어

2-[(4,6-Dimethoxypyrimidin-2-yl)oxy]benzoic acid2-((4,6-Dimethoxypyrimidin-2-yl)oxy)benzoic acidRefChem:448392674-443-9110284-78-12-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acidMFCD002030662-[(4,6-Dimethoxy-2-pyrimidinyl)oxy]benzoic acidPeakdale1_000041SCHEMBL3886220Benzoicc acid, 2-((4,6-dimethoxy-2-pyrimidinyl)oxy)-CHEMBL2289327

이름 더 보기

2-[(4,6-DIMETHOXYPyrimidine-2-YL)OXY]벤조산Benzoic acid, 2-[(4,6-dimethoxy-2-pyrimidinyl)oxy]-2-[(4,6-Dimethoxypyrimidin-2-yl)oxy]benzoic acid 95+%

HMS518B19DTXSID50149195KPJNHFDQZKAJKW-UHFFFAOYSA-NAKOS015852186SB60598BS-49269DB-040913CS-0150453

데이터베이스 식별자

CAS: 110284-78-1
PubChem CID: 184185
DTXSID: DTXSID50149195
ChEMBL: CHEMBL2289327
EC Number: 674-443-9
Nikkaji: J579.364E

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 90.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 7
회전 가능 결합 수: 5
무거운 원자 수: 20
형식 전하: 0
복잡도: 316

물리화학적 성질

녹는점: 154 · 154-155
끓는 점: 500.6 · 500.6±60.0 °C(Predicted)
밀도: 1.334 · 1.334±0.06 g/cm3(Predicted)
산도 계수 (pKa): 2.85 · 2.85±0.36(Predicted)

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.