CAS 33125-05-2 (2R)-2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetic acid (HCID 2755953)

이름 및 식별자

우선 이름: (2R)-2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetic acid
IUPAC: (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid
영어명: Boc-D-Phenylglycine
분자식: C13H17NO4
분자량: 251.28

이름 및 동의어

(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetic acid(2R)-2-(((tert-butoxy)carbonyl)amino)-2-phenylacetic acidRefChem:396925834-862-1Boc-D-Phg-OH33125-05-2Boc-D-PhenylglycineN-Boc-D-PhenylglycineMFCD00062043(R)-2-((tert-Butoxycarbonyl)amino)-2-phenylacetic acidN-(tert-Butoxycarbonyl)-D-2-phenylglycineD-BOC Phenylglycine

이름 더 보기

BOC-PHG-OH(R)-N-tert-butoxycarbonyl-2-phenylglycineFS000066BOC-L-PHGST5210539BOC-L-PHG-OHBoc-D-PhenyL

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid4PFG3246TW(alphaR)-alpha-[[(1,1-Dimethylethoxy)carbonyl]amino]benzeneacetic acid(2R)-2-(tert-Butoxycarbonylamino)-2-phenylethanoic acid(R)-2-(Boc-amino)-2-phenylacetic AcidHY-34663tert-Butyloxycarbonyl D-alpha-phenylglycineBoc-D-alpha-phenylglycine

데이터베이스 식별자

CAS: 33125-05-2
PubChem CID: 2755953
DTXSID: DTXSID30373158
ChEMBL: CHEMBL5306173
UNII: 4PFG3246TW
EC Number: 834-862-1
Nikkaji: J703.280C

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 75.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 18
형식 전하: 0
복잡도: 303

물리화학적 성질

녹는점: 88 · 88-91 °C
끓는 점: 407.2 · 407.2±38.0 °C(Predicted)
밀도: 1.182 · 1.182±0.06 g/cm3(Predicted)
굴절률: -140 ° · -140 ° (C=1, EtOH)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: DMSO및메탄올에 용해됨
물리적 상태: 결정성 분말
산도 계수 (pKa): 3.51 · 3.51±0.10(Predicted)
색상: 하얀색
수용성: 물에 불용성. DMSO와 메탄올에 약간 용해됩니다.
BRN: 3033982 · 3033982
주요 응용: 펩타이드 합성
InChI: InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14(9-11(15)16)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,16)
InChIKey: KIAPYAZGXJCKQL-UHFFFAOYSA-N
SMILES: C(O)(=O)CN(C(OC(C)(C)C)=O)C1=CC=CC=C1

화학적 성질

White powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

Aggregated GHS information provided per 2 reports by companies from 2 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
HS 번호: 29242990
safety_code: 24/25
위험 등급: IRRITANT
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야 · 1건

용도It is a reagent of choice for assignment of absolute configuration of chiral primary amines by 1H NMR, giving better results than Mosher's acid ((R)-(+)--Methoxy--(trifluoromethyl)-phenyl-acetic acid. αR)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]-benzeneacetic Acid is D-(+)-2-Phenylglycine with Boc protecting group. (αR)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]-benzeneacetic Acid is used as part of a catalyst combination to catalyze regioselective [4 + 2] cycloadditions of β-substituted cyclic enones and polyconjugated malononitriles. It can also be used to catalyze stereoselective preparation of polyfunctional nitrocyclohexene carboxaldehydes.