2,3-피리딘디카르복실산디메틸에스테르

2,3-Dimethyl 2,3-pyridinedicarboxylate

HCID 69058CAS 605-38-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1cccnc1C(=O)OC
InChIKey: YLGIBCYHQZTFQL-UHFFFAOYSA-N
분자식: C9H9NO4
평균 분자량: 195.17 g/mol
단동위원소 질량: 195.05315777

이름 및 식별자

우선 이름: 2,3-Dimethyl 2,3-pyridinedicarboxylate
IUPAC: dimethyl pyridine-2,3-dicarboxylate
현지명: 2,3-피리딘디카르복실산디메틸에스테르
영어명: 2,3-Pyridinedicarboxylic acid dimethyl ester
분자식: C9H9NO4
분자량: 195.17

이름 및 동의어

605-38-9Dimethyl 2,3-pyridinedicarboxylate2,3-Pyridinedicarboxylic acid, dimethyl esterMQDMEMethylquinolinic acid, 2,3-dimethyl ester2,3-Dimethyl methylquinolinate72P05L7R5RDTXSID60209234RefChem:818690DTXCID801317252,3-Dimethyl 2,3-pyridinedicarboxylateDimethyl pyridine-2,3-dicarboxylate

이름 더 보기

2,3-피리딘디카르복실산디메틸에스테르inic acid, 2,3-dimethyLQuinolinic acid dimethylDimethylpyridine dicarboxylate2-amino-5-pyrimidinecarboxamideDimethyl2,3-Pyridinedicarboxylate>

2,3-Pyridinedicarboxylic acid dimethyl esterDimethyl quinolinate2,3-dimethyl pyridine-2,3-dicarboxylate2,3-Bis(methoxycarbonyl)pyridineMFCD00186549Quinolinic Acid Dimethyl EsterNSC 17026NSC-17026

데이터베이스 식별자

CAS: 605-38-9
PubChem CID: 69058
DTXSID: DTXSID60209234
UNII: 72P05L7R5R
EC Number: 611-985-7
Nikkaji: J117.523H

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 65.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 14
형식 전하: 0
복잡도: 229

실험 및 물리화학적 성질

Kovats Retention Index1519.7

물리화학적 성질

녹는점: 56 °C · 56°C
끓는 점: 262.3 · 262.3±20.0 °C(Predicted)
밀도: 1.231 · 1.231±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: 고체
산도 계수 (pKa): -0.83 · -0.83±0.10(Predicted)
색상: White to Light yellow to Light orange
InChI: InChI=1S/C9H9NO4/c1-13-8(11)6-4-3-5-10-7(6)9(12)14-2/h3-5H,1-2H3
InChIKey: YLGIBCYHQZTFQL-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NC=CC=C1C(OC)=O
NIST: 2 · 2,3-Pyridinedicarboxylic acid, dimethyl ester(605-38-9)

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (97.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.