아세트아미도말론 산 디에틸 에스테르
Acetamidomalonic acid diethyl ester
기본 정보
- CAS
1068-90-2- 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
- 형식 전하
- 0
- 복잡도
- 233
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
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 11.93 · 11.93±0.59(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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
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
- hazard_code
- Xi
- safety_code
- 39-36-26-44
- 위험 등급
- IRRITANT
- 기존화학 물질
- 2004-3-2649
화학 및 산업
용도 및 제조
General Manufacturing InformationPropanedioic acid, 2-(acetylamino)-, 1,3-diethyl ester: ACTIVE
응용 분야
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.
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