Methyl 5-methylpyridine-3-carboxylate

HCID 256308

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 29681-45-6
표준 SMILES: COC(=O)c1cncc(C)c1
InChIKey: KQILMMLAGGFMCM-UHFFFAOYSA-N
분자식: C8H9NO2
평균 분자량: 151.16 g/mol
단동위원소 질량: 151.06332853

이름 및 식별자

우선 이름: Methyl 5-methylpyridine-3-carboxylate
IUPAC: methyl 5-methylpyridine-3-carboxylate
영어명: METHYL 5-METHYLNICOTINATE
분자식: C8H9NO2
분자량: 151.16

이름 및 동의어

methyl 5-methylpyridine-3-carboxylateRefChem:817147681-694-8Methyl 5-Methylnicotinate29681-45-6MFCD01075739methyl5-methylnicotinate3-PYRIDINECARBOXYLIC ACID, 5-METHYL-, METHYL ESTER5-methylnicotinic acid methyl ester5-Methyl-nicotinic acid methyl ester5-METHYLPYRIDINE-3-CARBOXYLIC ACID METHYL ESTERSCHEMBL740311

이름 더 보기

Methomyl Impurity 4Nicotinic Acid Impurity 29Nicotine Related Compound 5Methyl5-Methylnicotinate>Methyl5-methylnicotinate,94%5-methylnicotin methyl esterMETHYL 5-METHYLNICOTINATE ISO 9001：2015 REACH

MLS000737108DTXSID60292469HMS2884A12Methyl 5-methylnicotinate, AldrichCPRPB14201M2428Z1255419726methyl 5-methyl nicotinate

데이터베이스 식별자

CAS: 29681-45-6
PubChem CID: 256308
DTXSID: DTXSID60292469
ChEMBL: CHEMBL1508583
EC Number: 681-694-8
Nikkaji: J2.697.481J

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 39.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 147

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 46 · 46-48°C
끓는 점: 90 °C · 90°C 3mm
밀도: 1.104 · 1.104±0.06 g/cm3(Predicted)
인화점: 90 °C/3mm · 90°C/3mm
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름과 메탄올에 용해됩니다.
산도 계수 (pKa): 3.49 · 3.49±0.20(Predicted)
물리적 상태: 고체
색상: 하얀색
BRN: 472498 · 472498
InChI: InChI=1S/C8H9NO2/c1-6-3-7(5-9-4-6)8(10)11-2/h3-5H,1-2H3
InChIKey: KQILMMLAGGFMCM-UHFFFAOYSA-N
SMILES: C1=NC=C(C)C=C1C(OC)=O

화학적 성질

METHYL 5-METHYLNICOTINATE is White Crystalline Solid

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 6 reports by companies from 3 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

HS 번호: 2933399990
risk_code: 36/38
hazard_code: Xi
safety_code: 26-36
위험 등급: IRRITANT

화학 및 산업

응용 분야

용도METHYL 5-METHYLNICOTINATE is a metabolite of Nicotine. Used for the synthesis of (5-methylpyridin-3-yl)methanol, a key intermediate of Rupatadine fumarate.

상·하류 제품 정보

상류 원료

5-Methylnicotinic acid 에타논,1-(5-메틸-3-피리디닐)-3-CYANO-5-METHYLPYRIDINE Methyl 5-bromonicotinate 메틸알콜 2,4-Pentadienoic acid, 2-cyano-5-(dimethylamino)-4-methyl-, methyl ester 3,5-Lutidine

하류 제품

5H-Cyclopenta[c]pyridine,6,7-dihydro-4-methyl-7-methylene-(9CI)메틸5-(브로모메틸)니코티네이트

공급사100 곳

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上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

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