Ethyl acetamidocyanoacetate

HCID 95422

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 4977-62-2
표준 SMILES: CCOC(=O)C(C#N)NC(C)=O
InChIKey: SLIRLABNGAZSHX-UHFFFAOYSA-N
분자식: C7H10N2O3
평균 분자량: 170.17 g/mol
단동위원소 질량: 170.06914218

이름 및 식별자

우선 이름: Ethyl acetamidocyanoacetate
IUPAC: ethyl 2-acetamido-2-cyanoacetate
영어명: Ethyl acetamidocyanoacetate
분자식: C7H10N2O3
분자량: 170.17

이름 및 동의어

Ethyl acetamidocyanoacetate4977-62-2Acetic acid, (acetylamino)cyano-, ethyl esterethyl 2-(acetylamino)-2-cyanoacetateEINECS 225-624-2AI3-18205DTXSID501292093NSC 8691NSC 49313RefChem:596065DTXCID901722674225-624-2

이름 더 보기

Ac-Gly(2-CN)-OEtEthyl N-Acetyl-2-CyanoglcineEthylacetamidocyanoacetate,98%EthylN-acetyl-2-cyanoglycinateEthyl acetamidocyanoacetate 97%Ethyl (acetylamino)(cyano)acetate

Ethyl 2-acetamido-2-cyanoacetateMFCD00009133N-Acetyl-2-cyanoglycine ethyl esterEthyl acetaminocyanoacetateNSC49313NSC-49313ethyl 2-cyano-2-acetamidoacetateethyl N-acetyl-3-nitriloalaninate

데이터베이스 식별자

CAS: 4977-62-2
PubChem CID: 95422
DTXSID: DTXSID501292093
EC Number: 225-624-2
Nikkaji: J80.934I

물성

구조 계산 물성

XLogP: -0.2
극성 표면적: 79.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 12
형식 전하: 0
복잡도: 228

물리화학적 성질

녹는점: 125 · 125-130 °C(lit.)
끓는 점: 347.5 · 347.5±27.0 °C(Predicted)
밀도: 1.155 · 1.155±0.06 g/cm3(Predicted)
저장 조건: 2 · Sealed in dry,2-8°C
산도 계수 (pKa): 15.93 · 15.93±0.46(Predicted)
물리적 상태: powder
색상: white to off-white
BRN: 879845 · 879845
주요 응용: 펩타이드 합성
InChI: InChI=1S/C7H10N2O3/c1-3-12-7(11)6(4-8)9-5(2)10/h6H,3H2,1-2H3,(H,9,10)
InChIKey: SLIRLABNGAZSHX-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(NC(C)=O)C#N
NIST: -2 · Glycine, n-acetyl-2-cyano-, ethyl ester(4977-62-2)

화학적 성질

Solid.

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): 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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.