CAS 68672-66-2 2-(2-Tritylaminothiazol-4-yl)-2-[(2-t-butoxycarbonylprop-2-yl)-oxyimino]-acetic acid (HCID 53445344)

기본 정보

CAS: 68672-66-2
표준 SMILES: CC(C)(C)OC(=O)C(C)(C)ON=C(C(=O)O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIKey: RACSQPAUTPPMLG-UHFFFAOYSA-N
분자식: C32H33N3O5S
평균 분자량: 571.7 g/mol
단동위원소 질량: 571.21409234

이름 및 식별자

우선 이름: 2-(2-Tritylaminothiazol-4-yl)-2-[(2-t-butoxycarbonylprop-2-yl)-oxyimino]-acetic acid
IUPAC: 2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
영어명: (Z)-2-(tert-Butoxycarbonylprop-2-oxyimino)-2-(2-tritylaminothiazol-4-yl)acetic acid
분자식: C32H33N3O5S
분자량: 571.69

이름 및 동의어

68672-66-2SCHEMBL2870759DTXSID40988358RACSQPAUTPPMLG-UHFFFAOYSA-N(2Z)-2-({[1-(tert-butoxy)-2-methyl-1-oxopropan-2-yl]oxy}imino)-2-{2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl}acetic acid2-(2-tritylamino-4-thiazolyl)-2-(1-tert.-butoxycarbonyl-1-methylethyloxyimino)-acetic acid2-(2-tritylaminothiazol-4-yl)-2-[(2-t-butoxycarbonylprop-2-yl)-oxyimino]-acetic acid{[(1-tert-Butoxy-2-methyl-1-oxopropan-2-yl)oxy]imino}{2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl}acetic acidTB-TAA(Z)-2-(Tert-butoxycarbonylprop(Z)-2-(tert-Butoxycarbonylprop-2-Oxyimino)-2-(2-Tritylamino-...Z-2-(t-Boc-prop-2-oxyimino)-2-(2-tritylamino-thiazol-4-yl)aceticacid=TB-TAA

이름 더 보기

(Z)-2-(2-tritylaminothiazol-4-yl)-2-(2-t-butoxycarbonylprop-2-oxyimino)-acetic a(Z)-2-(TERT-BUTOXYCARBONYLPROP-2-OXYIMINO)-2-(2-TRITYLAMINO-THIAZOL-4-YL)ACETIC ACID(Z)-2-(2-Tritylaminothiazol-4-yl)-2-(2-tert-butoxycarbonylprop-2-oxyimino)acetic acid(Z)-2-(2-TRITYLAMINOTHIAZOL-4-YL)-2-(1-T-BUTOXYCARBONYL-1-METHYL)ETHOXYIMINOACETICACID

물성

구조 계산 물성

XLogP: 7.8
극성 표면적: 138 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 9
회전 가능 결합 수: 12
무거운 원자 수: 41
형식 전하: 0
복잡도: 869

물리화학적 성질

녹는점: 168 · 168-169 °C
끓는 점: 707.5 · 707.5±70.0 °C(Predicted)
밀도: 1.19 · 1.19±0.1 g/cm3(Predicted)
증기압: 3 Pa · 3Pa at 20℃
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 2.33 · 2.33±0.41(Predicted)
수용성: 3.44 μg/L · 3.44μg/L at 20℃
LogP: 7.92 at · 7.92 at 20℃

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 100% (12 of 12) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 12 of 12 companies. For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 12 reports by companies from 1 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 12 of 12 reports by companies.；There are 0 notifications provided by 0 of 12 reports by companies with hazard statement code(s).；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.