(+/-)-벤질록시카르보닐-알파-포스포노글리신트리메틸에스테르

Methyl 2-{[(benzyloxy)carbonyl]amino}-2-(dimethyl phosphono)acetate

HCID 2734718

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 88568-95-0
표준 SMILES: COC(=O)C(NC(=O)OCc1ccccc1)P(=O)(OC)OC
InChIKey: GSYSFVSGPABNNL-UHFFFAOYSA-N
분자식: C13H18NO7P
평균 분자량: 331.26 g/mol

이름 및 식별자

우선 이름: Methyl 2-{[(benzyloxy)carbonyl]amino}-2-(dimethyl phosphono)acetate
IUPAC: methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
현지명: (+/-)-벤질록시카르보닐-알파-포스포노글리신트리메틸에스테르
영어명: (+/-)-Benzyloxycarbonyl-alpha-phosphonoglycine trimethyl ester
분자식: C13H18NO7P
분자량: 331.26

이름 및 동의어

methyl 2-{[(benzyloxy)carbonyl]amino}-2-(dimethyl phosphono)acetatemethyl 2-(((benzyloxy)carbonyl)amino)-2-(dimethyl phosphono)acetateRefChem:813003629-458-588568-95-0Methyl 2-(((benzyloxy)carbonyl)amino)-2-(dimethoxyphosphoryl)acetate(+/-)-BENZYLOXYCARBONYL-ALPHA-PHOSPHONOGLYCINE TRIMETHYL ESTERmethyl 2-{[(benzyloxy)carbonyl]amino}-2-(dimethoxyphosphoryl)acetateMethyl N-(benzyloxycarbonyl)-2-(dimethylphosphono)glycinateMFCD00043304C13H18NO7Pmethyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate

이름 더 보기

(+/-)-벤질록시카르보닐-알파-포스포노글리신트리메틸에스테르(±)-Z-α-Phosphonoglycine trimethyl esterN-Benzylcarbonyl-alpha-phosphonoglycine trimethyl ester(±)-Z-a-phosphonoglycine trimethyl esterN-Cbz-2-Phosphonoglycine trimethyl esterBenzyloxycarbonylamino-(dimethoxy-phosphoryl)-acetic acid methyl esterMethyl 2-(((bycine trimethyL)-Z-α-Phosphonog)-Z-α-PhosphonogL

Cbz-alpha-Phosphono-DL-glycine trimethyl ester(+/-)-Cbz-alpha-phosphonoglycine trimethyl esterMethyl 2-(benzyloxycarbonylamino)-2-dimethoxyphosphoryl-acetateSCHEMBL187849100945-15-1N-Benzyloxycarbonyl-2-phosphonoglycine trimethyl esterAC-3439methyl 2-benzyloxycarbonylamino-2(dimethoxyphosphinyl)acetate

데이터베이스 식별자

CAS: 88568-95-0
PubChem CID: 2734718
EC Number: 629-458-5
Nikkaji: J364.513D

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 100 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 7
회전 가능 결합 수: 9
무거운 원자 수: 22
형식 전하: 0
복잡도: 415

물리화학적 성질

녹는점: 77 · 77-80 °C(lit.)
끓는 점: 480.5 · 480.5±45.0 °C(Predicted)
밀도: 1.284 · 1.284±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됩니다.
산도 계수 (pKa): 9.42 · 9.42±0.46(Predicted)
물리적 상태: 결정성 분말
색상: 하얀색
BRN: 5764460 · 5764460
주요 응용: 펩타이드 합성
InChI: InChI=1S/C13H18NO7P/c1-18-12(15)11(22(17,19-2)20-3)14-13(16)21-9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,14,16)
InChIKey: GSYSFVSGPABNNL-UHFFFAOYSA-N
SMILES: C(OC)(=O)C(P(OC)(OC)=O)NC(OCC1=CC=CC=C1)=O

화학적 성질

White crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (89.1%): 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 46 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (89.1%)

안전 데이터

wgk: 3
HS 번호: 29242990
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 22-24/25-36-26-37/39
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

개요(+/-)-Benzyloxycarbonyl-alpha-phosphonoglycine trimethyl ester is an important organic compound with the appearance of white to off-white powder to crystals, melting point of 78.0~ 82.0 °C, soluble in methanol, irritating to the eyes and skin, store in a cool, dry place in a closed Keep away from strong oxidising agents. Keep away from strong oxidising agents. It is mainly used in chemical industry and experimental research.

용도Starting material for the synthesis of (Z)-dehydroamino acids by Wittig-Horner reaction with aldehydes; the dehydroamino acids can be stereoselectively reduced to amino acids