디에틸아미노메틸렌말로네이트

Diethyl (aminomethylidene)propanedioate

HCID 226751CAS 6296-99-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)C(=CN)C(=O)OCC
InChIKey: WDTWMEZMHUEZKH-UHFFFAOYSA-N
분자식: C8H13NO4
평균 분자량: 187.19 g/mol
단동위원소 질량: 187.0844579

이름 및 식별자

우선 이름: Diethyl (aminomethylidene)propanedioate
IUPAC: diethyl 2-(aminomethylidene)propanedioate
현지명: 디에틸아미노메틸렌말로네이트
영어명: Diethyl aminomethylenemalonate
분자식: C8H13NO4
분자량: 187.19

이름 및 동의어

6296-99-7DTXSID80280580Diethyl (aminomethylidene)propanedioateRefChem:1083468DTXCID80231734DIETHYL AMINOMETHYLENEMALONATEdiethyl 2-(aminomethylene)malonateDiethylaminomethylenemalonatediethyl 2-(aminomethylidene)propanedioateMFCD01075695diethyl 2-(aminomethylene)propanedioatediethyl amino-methylenemalonate

이름 더 보기

디에틸아미노메틸렌말로네이트DIETHYL AMINOMETHYLENEETHYL 3-AMINO-2-CARBETHOXY 2-PROPENOATEAminomethylenemalonic acid diethyl esterdiethyl 2-(azanylmethylidene)propanedioate1,3-Diethyl 2-(aminomethylene)propanedioate2-(aminomethylene)malonic acid diethyl ester1,3,7-trimethyl-8-(1-piperidinyl)purine-2,6-dione

BCP33376Propanedioic acid, (aminomethylene)-, diethyl ester(Amino-methylene)malonic acid, diethyl esterFT-0624831SCHEMBL1543791SCHEMBL10973421diethyl2-(aminomethylene)malonateWDTWMEZMHUEZKH-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 6296-99-7
PubChem CID: 226751
DTXSID: DTXSID80280580
EC Number: 680-949-0
Nikkaji: J2.258.709I

물성

구조 계산 물성

XLogP: 1
극성 표면적: 78.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 6
무거운 원자 수: 13
형식 전하: 0
복잡도: 202

물리화학적 성질

녹는점: 56 · 56-59°C
끓는 점: 114 °C · 114°C 1mm
밀도: 1.136 · 1.136±0.06 g/cm3(Predicted)
인화점: 114 °C/1mm · 114°C/1mm
저장 조건: 2 · 2-8°C(protect from light)
산도 계수 (pKa): 2.51 · 2.51±0.70(Predicted)
BRN: 1708651 · 1708651
InChI: InChI=1S/C8H13NO4/c1-3-12-7(10)6(5-9)8(11)13-4-2/h5H,3-4,9H2,1-2H3
InChIKey: WDTWMEZMHUEZKH-UHFFFAOYSA-N
SMILES: C(OCC)(=O)/C(=C/N)/C(OCC)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.