N-Carbethoxyphthalimide (HCID 31187)

이름 및 식별자

우선 이름: N-Carbethoxyphthalimide
IUPAC: ethyl 1,3-dioxoisoindole-2-carboxylate
영어명: N-Carbethoxyphthalimide
분자식: C11H9NO4
분자량: 219.19

이름 및 동의어

N-CARBETHOXYPHTHALIMIDE22509-74-6N-CarboethoxyphthalimideN-(Ethoxycarbonyl)phthalimideEthyl N-phthaloylcarbamatePhthalimide-N-carbethoxy2H-Isoindole-2-carboxylic acid, 1,3-dihydro-1,3-dioxo-, ethyl esterethyl 1,3-dioxoisoindoline-2-carboxylateN-Karbetoksi-ftalimidNSC 765762-Isoindolinecarboxylic acid, 1,3-dioxo-, ethyl esterDGO9NPX8LS

이름 더 보기

CPIN-ETHOXYCARBONYLPHTHALIMIDEECPTADIN-010NEFKEN'S REAGENTN-CarbethoxyphthaL

N-Karbetoksi-ftalimid [Yugoslavian]EINECS 245-048-5BRN 0196340AI3-52139NEFKENS' REAGENTEthyl 1,3-dioxo-1,3-dihydro-2H-isoindole-2-carboxylateethyl 1,3-dioxo-2,3-dihydro-1H-isoindole-2-carboxylateNSC-76576

데이터베이스 식별자

CAS: 22509-74-6
PubChem CID: 31187
DTXSID: DTXSID7066805
UNII: DGO9NPX8LS
EC Number: 245-048-5
Nikkaji: J26.042H

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 63.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 16
형식 전하: 0
복잡도: 315

실험 및 물리화학적 성질

Vapor Pressure0.00000002 [mmHg]

Physical DescriptionLumps or powder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 90 · 90-92 °C(lit.)
끓는 점: 360 °C · 360°C (rough estimate)
밀도: 1.3219 · 1.3219 (rough estimate)
증기압: 0.003 · 0.003-0.006Pa at 20-25℃
굴절률: 1.495 · 1.4950 (estimate)
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 결정성 분말
산도 계수 (pKa): -3.02 · -3.02±0.20(Predicted)
색상: 하얀색
수용성: 불용성
BRN: 196340 · 196340
InChI: 1S/C11H9NO4/c1-2-16-11(15)12-9(13)7-5-3-4-6-8(7)10(12)14/h3-6H,2H2,1H3
InChIKey: VRHAQNTWKSVEEC-UHFFFAOYSA-N
SMILES: CCOC(=O)N1C(=O)c2ccccc2C1=O
LogP: 1.1 at · 1.1 at 20℃ and pH6.6-6.9
NIST: 2 H-isoindole-2-carboxylic · 2H-isoindole-2-carboxylic acid, 1,3-dihydro-1,3-dioxo-, ethyl ester(22509-74-6)
EPA: 2 H-Isoindole-2-carboxylic · 2H-Isoindole-2-carboxylic acid, 1,3-dihydro-1,3-dioxo-, ethyl ester (22509-74-6)

화학적 성질

White crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H315 (91.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (86.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (86.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P261, P264, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 36 reports by companies from 5 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.

유해성 정보

Regulatory Information · 2건

Status: Active Update: 23-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19227

2H-Isoindole-2-carboxylic acid, 1,3-dihydro-1,3-dioxo-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See Phthalimide.

Hazard Classes and CategoriesSkin Irrit. 2 (91.7%)；Skin Sens. 1B (86.1%)；Eye Dam. 1 (86.1%)

규제 정보

Regulatory Information · 2건

Status: Active Update: 23-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19227

2H-Isoindole-2-carboxylic acid, 1,3-dihydro-1,3-dioxo-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: NR3459500
HS 번호: 29251995
risk_code: 22-36/37/38-20/21/22
hazard_code: Xn
safety_code: 22-24/25-36/37/39-26-36
위험 등급: IRRITANT
F 고인화성물질: 10
Hazard Classifications: Eye Dam. 1Skin Irrit. 2Skin Sens. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information2H-Isoindole-2-carboxylic acid, 1,3-dihydro-1,3-dioxo-, ethyl ester: ACTIVE

응용 분야

용도N-Carbethoxyphthalimide is used in the synthetic preparation of a novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors.

제조 방법

N-Carbethoxyphthalimide is prepared for: addition of Ethyl Chloroformate to a cold solution of Phthalimide and Triethylamine in DMF; alkylation of potassium phthalimide with ethyl chloroformate.