3-Phthalimidopropionic acid

HCID 76859

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 3339-73-9
표준 SMILES: O=C(O)CCN1C(=O)c2ccccc2C1=O
InChIKey: DXXHRZUOTPMGEH-UHFFFAOYSA-N
분자식: C11H9NO4
평균 분자량: 219.19 g/mol
단동위원소 질량: 219.05315777

이름 및 식별자

우선 이름: 3-Phthalimidopropionic acid
IUPAC: 3-(1,3-dioxoisoindol-2-yl)propanoic acid
영어명: 3-PHTHALIMIDOPROPIONIC ACID
분자식: C11H9NO4
분자량: 219.19

이름 및 동의어

3339-73-93-Phthalimidopropionic acid3-Phthalimidopropanoic acidPhthalyl-.beta.-alanineN-PHTHALOYL-BETA-ALANINE3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acidO5UY4ERZ0T1,3-Dihydro-1,3-dioxo-2H-isoindole-2-propionic acidEINECS 222-083-4UNII-O5UY4ERZ0TNSC 401084NSC-401084

이름 더 보기

N-Phthaloyl-β-alanine3-(1,3-dioxoisoindolin-2-yl)propanoic acid3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-PROPIONIC ACIDPht-β-AlaPht-b-Ala-OHPHT-BETA-ALA-OHASISCHEM W79449AKOS BBS-00000841PHTHALYL-B-ALANINEO-Phthalimide acid

beta-phthalimidopropionic acidBETA-ALANINE,PHTHALOLYLDTXSID70187019PHTHALIMIDO-.BETA.-ALANINE3-(1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOL-2-YL)PROPANOIC ACIDN-PHTHALOYL-.BETA.-ALANINE3-PHTHALIMIDOYLPROPIONIC ACID.BETA.-ALANINE, N-PHTHALOYL-

데이터베이스 식별자

CAS: 3339-73-9
PubChem CID: 76859
DTXSID: DTXSID70187019
ChEMBL: CHEMBL79589
UNII: O5UY4ERZ0T
EC Number: 222-083-4
Nikkaji: J205.425F

물성

구조 계산 물성

XLogP: 1
극성 표면적: 74.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 315

물리화학적 성질

녹는점: 151 °C · 151 °C
끓는 점: 423.4 · 423.4±28.0 °C(Predicted)
밀도: 1.448 · 1.448±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
산도 계수 (pKa): 4.3 · 4.30±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 하얀색
BRN: 15570 · 15570
InChI: InChI=1S/C11H9NO4/c13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11(12)16/h1-4H,5-6H2,(H,13,14)
InChIKey: DXXHRZUOTPMGEH-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=CC=C2)C(=O)N1CCC(O)=O
NIST: 2 H-isoindole-2-propanoic · 2H-isoindole-2-propanoic acid, 1,3-dihydro-1,3-dioxo-(3339-73-9)

화학적 성질

white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.