3,5-Dimethylpyridin-1-ium-1-olate

HCID 19485

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 3718-65-8
표준 SMILES: Cc1cc(C)c[n+]([O-])c1
InChIKey: SSTLCMOZTCLOLQ-UHFFFAOYSA-N
분자식: C7H9NO
평균 분자량: 123.15 g/mol
단동위원소 질량: 123.06841391

이름 및 식별자

우선 이름: 3,5-Dimethylpyridin-1-ium-1-olate
IUPAC: 3,5-dimethyl-1-oxidopyridin-1-ium
영어명: 3,5-Dimethylpyridine-N-oxide
분자식: C7H9NO
분자량: 123.15

이름 및 동의어

3,5-dimethylpyridin-1-ium-1-olateRefChem:487049628-076-63718-65-83,5-DIMETHYLPYRIDINE-N-OXIDE3,5-dimethylpyridine 1-oxide3,5-Dimethylpyridine N-oxide3,5-Dimethylpyridine-1-oxide3,5-dimethyl-1-oxidopyridin-1-iumMFCD00126839Pyridine, 3,5-dimethyl-, 1-oxideOmeprazole Impurity 66

이름 더 보기

RARECHEM AQ NN 0181Esomeprazole Impurity 2013,5-Dimethylpyridinium-1-olatePyridine,3,5-dimethyl-, 1-oxide3,5-Dimethylpyridine N-oxide 97%

NSC2722713,5-Lutidine N-Oxide3,5-Lutidine, 1-oxideVHA4C683RA3,5-dimethylpyridine1-oxideSCHEMBL8918643,5-dimethyl-pyridine-N-oxideDTXSID50190662

데이터베이스 식별자

CAS: 3718-65-8
PubChem CID: 19485
DTXSID: DTXSID50190662
UNII: VHA4C683RA
EC Number: 628-076-6
Nikkaji: J304.699K

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 25.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 84

물리화학적 성질

녹는점: 100 · 100-104 °C (lit.)
끓는 점: 168 °C/23mmHg · 168°C/23mmHg(lit.)
밀도: 1 · 1.00±0.1 g/cm3(Predicted)
산도 계수 (pKa): 1 · pK1:1.181(+1) (25°C)
물리적 상태: powder to crystal
색상: White to Light yellow to Light orange
InChI: 1S/C7H9NO/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3
InChIKey: SSTLCMOZTCLOLQ-UHFFFAOYSA-N
SMILES: Cc1cc(C)c[n+]([O-])c1

안전 및 규제

안전 데이터

wgk: 3
HS 번호: 2933.39.9200
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3,5-Lutidine N-Oxide is used as a reagent in the synthesis of 3,5-Dimethyl-4-nitropyridine 1-Oxide (D473635); an intermediate used to prepare 2-[(2-pyridylmethyl)thio or -sulfinyl]benzimidazoles as antiulcer agents.