(4-OXO-3,4-DIHYDRO-PHTHALAZIN-1-YL)-아세트산에틸에스테르

Ethyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetate

HCID 348622

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 25947-13-1
표준 SMILES: CCOC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIKey: XBIOFKSFKYRIIX-UHFFFAOYSA-N
분자식: C12H12N2O3
평균 분자량: 232.23 g/mol
단동위원소 질량: 232.08479224

이름 및 식별자

우선 이름: Ethyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetate
IUPAC: ethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
현지명: (4-OXO-3,4-DIHYDRO-PHTHALAZIN-1-YL)-아세트산에틸에스테르
영어명: (4-OXO-3,4-DIHYDRO-PHTHALAZIN-1-YL)-ACETIC ACID ETHYL ESTER
분자식: C12H12N2O3
분자량: 232.24

이름 및 동의어

ethyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetateRefChem:593890667-216-025947-13-1ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate1-Phthalazineacetic acid, 3,4-dihydro-4-oxo-, ethyl esterethyl 2-(4-oxo-3H-phthalazin-1-yl)acetateMFCD00024142ethyl 4-oxo-3H-phthalazin-1-ylacetateethyl 3,4-dihydro-4-oxo-1-phthalazineacetateNSC408028Maybridge1_004816

이름 더 보기

(4-OXO-3,4-DIHYDRO-PHTHALAZIN-1-YL)-아세트산에틸에스테르ethyl 2-(4-oxo-3H-phthalazin-1-yl)ethanoateETHYL (1,2-DIHYDRO-1-OXOPHTHALAZIN-4-YL)ACETATE2-(4-oxo-3H-phthalazin-1-yl)acetic acid ethyl ester2-(4-keto-3H-phthalazin-1-yl)acetic acid ethyl ester

Oprea1_569497MLS000686263orb2939640SCHEMBL5010738CHEMBL1400525SCHEMBL10744735SCHEMBL31745160HMS555C20

데이터베이스 식별자

CAS: 25947-13-1
PubChem CID: 348622
DTXSID: DTXSID30324943
ChEMBL: CHEMBL1400525
EC Number: 667-216-0
Nikkaji: J1.640.230C

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 67.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 17
형식 전하: 0
복잡도: 352

물리화학적 성질

녹는점: 177 · 177-179 °C
밀도: 1.3 · 1.30±0.1 g/cm3(Predicted)
산도 계수 (pKa): 11.87 · 11.87±0.40(Predicted)

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 67 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.