N-(Benzyloxycarbonyl)aspartic acid

HCID 2723942CAS 1152-61-0

기본 정보

표준 SMILES: O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIKey: XYXYXSKSTZAEJW-VIFPVBQESA-N
분자식: C12H13NO6
평균 분자량: 267.23 g/mol
단동위원소 질량: 267.07428714

이름 및 식별자

우선 이름: N-(Benzyloxycarbonyl)aspartic acid
IUPAC: (2S)-2-(phenylmethoxycarbonylamino)butanedioic acid
영어명: N-Carbobenzyloxy-L-aspartic acid
분자식: C12H13NO6
분자량: 267.23

이름 및 동의어

N-Carbobenzoxy-L-aspartic acidN-Carbobenzyloxy-L-aspartic acidN-(Benzyloxycarbonyl)aspartic acidL-Aspartic acid, N-[(phenylmethoxy)carbonyl]-N-Benzyloxycarbonyl-L-aspartic acidN-Benzyloxycarbonylaspartic acidN-(Benzyloxycarbonyl)-L-aspartic acidAspartic acid, N-(benzyloxy)carbonyl-Aspartic acid, N-carboxy-, N-benzyl ester, L-56P9JC41T2NSC 9972EINECS 214-568-4

이름 더 보기

Z-ASPCBZ-ASP-OHZ-ASP-OHCBZ-L-ASPN-CBZ-L-ASPARTIC ACIDZ-L-ASP-OHCBZ-L-Asp-OHCbz-L-AsparticN-Cbz-L-Asp-OH

L-Aspartic acid, N-((phenylmethoxy)carbonyl)-NSC 88479BENZYLOXYCARBONYL-L-ASPARTIC ACIDJ80.205KNSC-9972NSC-88479N-((PHENYLMETHOXY)CARBONYL)-L-ASPARTIC ACID(S)-2-(((BENZYLOXY)CARBONYL)AMINO)BUTANEDIOIC ACID

데이터베이스 식별자

CAS: 1152-61-0
PubChem CID: 2723942
DTXSID: DTXSID9027368
ChEMBL: CHEMBL1222275
UNII: 56P9JC41T2
EC Number: 214-568-4
Nikkaji: J80.205K

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 113 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 6
회전 가능 결합 수: 7
무거운 원자 수: 19
형식 전하: 0
복잡도: 337

물리화학적 성질

녹는점: 117 · 117-119 °C (lit.)
끓는 점: 410.42 °C · 410.42°C (rough estimate)
밀도: 1.3276 · 1.3276 (rough estimate)
굴절률: 9.5 ° · 9.5 ° (C=7, AcOH)
저장 조건: 2 · 2-8°C
용해도: almost transparency in Methanol
산도 계수 (pKa): 3.75 · 3.75±0.23(Predicted)
물리적 상태: 미세 결정성 분말
색상: 하얀색
BRN: 2336722 · 2336722
주요 응용: 펩타이드 합성
InChI: 1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1
InChIKey: XYXYXSKSTZAEJW-VIFPVBQESA-N
SMILES: OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(O)=O
EPA: N-Carbobenzyloxy-L-aspartic acid (1152-61-0)

화학적 성질

white fine crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29242990
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36-37/39
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationL-Aspartic acid, N-[(phenylmethoxy)carbonyl]-: INACTIVE

응용 분야 · 1건

용도N-Cbz-L-aspartic acid is an N-Cbz-protected form of L-Aspartic acid (A790024). L-Aspartic acid is a nonessential amino acid that is used to biosynthesize other amino acids within the human body. L-Aspartic acid also increases membrane conductance of mammalian neurons by voltage-dependent means, causing depolarization and nerve impulses that travel to key areas of the central nervous system.