아세트아미도말론 산 디에틸 에스테르

Acetamidomalonic acid diethyl ester

HCID 14041CAS 1068-90-2
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
CCOC(=O)C(NC(C)=O)C(=O)OCC
InChIKey
ISOLMABRZPQKOV-UHFFFAOYSA-N
분자식
C9H15NO5
평균 분자량
217.22 g/mol
단동위원소 질량
217.09502258

이름 및 식별자

우선 이름
Acetamidomalonic acid diethyl ester
IUPAC
diethyl 2-acetamidopropanedioate
현지명
아세트아미도말론 산 디에틸 에스테르
영어명
Diethyl acetamidomalonate
분자식
C9H15NO5
분자량
217.22

이름 및 동의어

Diethyl acetamidomalonate1068-90-2Diethyl 2-acetamidomalonateDiethyl acetaminomalonateACETAMIDOMALONIC ACID DIETHYL ESTERDiethyl acetylaminomalonatePropanedioic acid, (acetylamino)-, diethyl esterDiethyl (N-acetylamino)malonate(Acetylamino)propanedioic acid diethyl esterMalonic acid, acetamido-, diethyl esterNSC 7645Diethylester kyseliny acetylaminomalonove
이름 더 보기
아세타미도말론산다이에틸에스터아세트아미도말론산디에틸에스테르아세트아미도말론산디에틸에스테르(ACETAMIDOMALONICACIDDIETHYLESTER)아세타미도말론산 다이에틸 에스터디에틸아세트아미도말로네이트ETHYL ACETAMIDOMALONATEAA-DEMAURORA KA-3269ACETAMIDO DIETHYL MALONATEdiethyl 2-acetamidopropanedioate2-ACETYLAMINO-MALONIC ACID DIETHYL ESTER2-(Acetylamino)propanedioic acid diethyl ester
HSDB 2664EINECS 213-952-9Propanedioic acid, 2-(acetylamino)-, 1,3-diethyl esterBRN 07838834VDX81E00WAI3-52334NSC-7645Diethylester kyseliny acetylaminomalonove [Czech]

데이터베이스 식별자

CAS
1068-90-2
PubChem CID
14041
DTXSID
DTXSID6061446
ChEMBL
CHEMBL3278808
UNII
4VDX81E00W
EC Number
213-952-9
Nikkaji
J41.609F

물성

구조 계산 물성

XLogP
0.3
극성 표면적
81.7 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
5
회전 가능 결합 수
7
무거운 원자 수
15

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Other Nitrogen Compounds
Color/FormCRYSTALS FROM ALCOHOL OR BENZENE-PETROLEUM ETHER
SolubilitySLIGHTLY SOL IN HOT WATER & ETHER; SOL IN HOT ALCOHOL
Boiling Point185 °C @ 20 MM HG
Melting Point95-96 °C
Physical DescriptionSolid; [HSDB] White crystalline powder; [MSDSonline]

물리화학적 성질

녹는점
95 · 95-98 °C (lit.)
끓는 점
185 °C/20 · 185 °C/20 mmHg (lit.)
밀도
1.285 · 1.2850 (rough estimate)
굴절률
1.464 · 1.4640 (estimate)
인화점
185 °C/20mm · 185°C/20mm
저장 조건
Sealed in dry,Room Temperature

화학적 성질

white to light yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 35% (7 of 20) of reports.

Warning

H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 20 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Status: Active Update: 09-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/21961

Propanedioic acid, (acetylamino)-, diethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryEmergency treatment: Irritants; [HSDB] A mild eye irritant; [RTECS] An irritant; [MSDSonline]
Hazard Classes and CategoriesAcute Tox. 4 (40%)

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
OO0360000
독성
eye-rbt 500 mg/24H MLD 28ZPAK -,130,72
HS 번호
29241900
risk_code
36-36/37/38

화학 및 산업

용도 및 제조

General Manufacturing InformationPropanedioic acid, 2-(acetylamino)-, 1,3-diethyl ester: ACTIVE
응용 분야 · 1건

용도Diethyl acetamidomalonate is a versatile building block used for the synthesis of various pharmaceutical and biologically active compounds. It is an intermediate for the preparation of Novobiocin analogues as potential heat shock protein 90 inhibitors. It is also used as a important intermediates in syntheses of vitamins B1 and B6, barbiturates, non-steroidal anti-inflammatory agents, other numerous pharmaceuticals.

상·하류 제품 정보

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

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