2,6-Dimethoxypyridine-3-carboxylic acid

HCID 853178CAS 16727-43-8

기본 정보

표준 SMILES: COc1ccc(C(=O)O)c(OC)n1
InChIKey: SDJQZCSCHUIITF-UHFFFAOYSA-N
분자식: C8H9NO4
평균 분자량: 183.16 g/mol
단동위원소 질량: 183.05315777

이름 및 식별자

우선 이름: 2,6-Dimethoxypyridine-3-carboxylic acid
IUPAC: 2,6-dimethoxypyridine-3-carboxylic acid
영어명: 2,6-Dimethoxypyridine-3-carboxylic acid
분자식: C8H9NO4
분자량: 183.16

이름 및 동의어

2,6-Dimethoxypyridine-3-carboxylic acid16727-43-82,6-Dimethoxynicotinic acidDTXSID10357411RefChem:445635DTXCID80308470605-471-1MFCD000755823-PYRIDINECARBOXYLIC ACID, 2,6-DIMETHOXY-2,6-Dimethoxy-nicotinic acid2,6-DimethoxynicotinicacidOprea1_518070

이름 더 보기

Albb-0062212,6-Dimethoxypyridine-3-carboxylic2,6-Dimethoxypyridine-3-carboxylicaci2,6-Dimethoxypyridine-3-carboxylic acid 99%2,6-Dimethoxypyridine-3-carboxylic acid ISO 9001：2015 REACH

SCHEMBL198490MLS000779169CHEMBL1388059DTXSID1035SCHEMBL29859234SDJQZCSCHUIITF-UHFFFAOYSA-NHMS2744D19STK503770

데이터베이스 식별자

CAS: 16727-43-8
PubChem CID: 853178
DTXSID: DTXSID10357411
ChEMBL: CHEMBL1388059
EC Number: 605-471-1
Nikkaji: J1.814.788B

물성

구조 계산 물성

XLogP: 1
극성 표면적: 68.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 185

실험 및 물리화학적 성질

Solubility>27.5 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 140 · 140-144 °C (lit.)
끓는 점: 293.1 · 293.1±35.0 °C(Predicted)
밀도: 1.279 · 1.279±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: 결정성 분말
산도 계수 (pKa): 3.63 · 3.63±0.10(Predicted)
색상: 흰색에서 연한 노란색
InChI: 1S/C8H9NO4/c1-12-6-4-3-5(8(10)11)7(9-6)13-2/h3-4H,1-2H3,(H,10,11)
InChIKey: SDJQZCSCHUIITF-UHFFFAOYSA-N
SMILES: COc1ccc(C(O)=O)c(OC)n1

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 41 reports by companies from 4 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
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도2,6-Dimethoxypyridine-3-carboxylic acid (2,6-dimethoxynicotinic acid, DMPH) may be used in the preparation of novel benzothiazolo naphthyridone carboxylic acid derivatives. It may be used in the preparation of following complexes, via reaction with different precursors [Ti(η5-C5H5)2Cl2], [Ti(η5-C5H4Me)2Cl2], [Ti(η5-C5H4SiMe3)(η5-C5H5)Cl2], [Ti(η5-C5Me5)Cl3], SnMe3Cl and GatBu3:[Ti(η5-C5H5)2(DMP-κO)2][Ti(η5-C5H4Me)2(DMP-κO)2] [Ti(η5-C5H4SiMe3)(η5-C5H5)(DMP-κO)2[Ti(η5-C5Me5)(DMP-κ2O,O′)3] [SnMe3(μ-DMP-κO:κO′)]∞[GatBu2(μ-DMP-κO:κO′)]2

일반 설명2,6-Dimethoxypyridine-3-carboxylic acid (2,6-Dimethoxynicotinic acid, DMNIH) is a piperidine derivative. It forms various organotin(IV) complexes and their antiproliferative action against pancreatic carcinoma (PANC-1), erythroleukemia (K562), and two glioblastoma multiform (U87 and LN-229) human cell lines has been evaluated.