8-{(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl}-3-methyl-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
기본 정보
- CAS
300586-73-6- 표준 SMILES
COc1ccc(/C(C)=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)cc1- InChIKey
BLXBPQVABHSBPJ-UHFFFAOYSA-N- 분자식
- C23H24N6O3
- 평균 분자량
- 432.5 g/mol
- 단동위원소 질량
- 432.19098865
이름 및 식별자
- 우선 이름
- 8-{(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl}-3-methyl-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
- IUPAC
- 8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
- 영어명
- 8-{(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl}-3-methyl-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
- 분자식
- C23H24N6O3
- 분자량
- 432.48
이름 및 동의어
300586-73-6ZINC52955958-[(2E)-2-[1-(4-Methoxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dioneMFCD01051217STK092371ZINC05295595AKOS000578788ZINC000013509961AG-690/11571849SR-01000356677SR-01000356677-1COc1ccc(cc1)C(=NNc1nc2c(n1CCc1ccccc1)c(=O)(nH)c(=O)n2C)C
이름 더 보기
8-(N'-(1-(4-MEO-PH)-ETHYLIDENE)-HYDRAZINO)-3-ME-7-PHENETHYL-2H-PURINE-2,6-DIONE8-(N'-(1-(4-MEO-PH)-ETHYLIDENE)-HYDRAZINO)-3-ME-7-PHENETHYL-2H-PURINE-2,6-DIONE1H-Purine-2,6-dione, 3,7-dihydro-8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)-
CC(=NNC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C)C4=CC=C(C=C4)OC(E)8(2(1(4methoxyphenyl)ethylidene)hydrazinyl)3methyl7phenethyl1Hpurine26(3H7H)dione8((2E)2(1(4methoxyphenyl)ethylidene)hydrazinyl)3methyl7(2phenylethyl)purine26dione8((2E)2(1(4METHOXYPHENYL)ETHYLIDENE)HYDRAZINYL)3METHYL7PHENETHYLPURINE26DIONE(E)-8-(2-(1-(4-methoxyphenyl)ethylidene)hydrazinyl)-3-methyl-7-phenethyl-1H-purine-2,6(3H,7H)-dione8((2E)2(1(4METHOXYPHENYL)ETHYLIDENE)HYDRAZINYL)3METHYL7(2PHENYLETHYL)37DIHYDRO1HPURINE26DIONE8(2(1(4METHOXYPHENYL)ETHYLIDENE)HYDRAZINO)3METHYL7(2PHENYLETHYL)37DIHYDRO1HPURINE26DIONE8-{(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl}-3-methyl-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
물성
구조 계산 물성
- XLogP
- 3.4
- 극성 표면적
- 101 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 702
물리화학적 성질
- 밀도
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 9.58 · 9.58±0.70(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
관련 반응
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