N-[(1,1-Dimethylethoxy)carbonyl]-β-alanin

Boc-β-Ala-OH · BOC-β-Alanine · BOC-BETA-ALA-OH · Boc-β-Ala · BOC-BETA-ALA · BOC-B-ALANINE · BOC-B-ALA-OH · N-Boc-β-alanine

Identifikatoren & physikalische Daten

CAS No.	3303-84-2
Summenformel	C8H15NO4
Durchschnittliche Molmasse	189,21 g/mol
Monoisotopische Masse	189,10010796 g/mol
SMILES	CC(C)(C)OC(=O)NCCC(=O)O
InChIKey	WCFJUSRQHZPVKY-UHFFFAOYSA-N
PubChem CID	76809
EC No.	221-979-2
DTXSID	DTXSID60186697
Lokaler Name	N-[(1,1-Dimethylethoxy)carbonyl]-β-alanin

XLogP	0,4
Polarare Oberfläche (TPSA)	75,6
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	5
Schwere Atome	13
Formalladung	0
Komplexität	195
Schmelzpunkt	76-78 °C
Siedepunkt	333.9±25.0 °C(Predicted)
Dichte	1.129±0.06 g/cm3(Predicted)
Lagerbedingungen	Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit	DMSO (Slightly), Methanol (Slightly)
Aggregatzustand	Crystalline Powder
pKa (Säurekonstante)	4.46±0.10(Predicted)
Farbe	White to off-white
BRN	1909986
Hauptanwendungen	peptide synthesis
InChI	InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)9-5-4-6(10)11/h4-5H2,1-3H3,(H,9,12)(H,10,11)
InChIKey	WCFJUSRQHZPVKY-UHFFFAOYSA-N
SMILES	C(=O)(NCCC(=O)O)OC(C)(C)C
CAS Datenbank	3303-84-2(CAS DataBase Reference)

GHS-Einstufung	This chemical does not meet GHS hazard criteria for 58.3% (7 of 12) of all reports.DangerH314 (16.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 12 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Status: Active Update: 13-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/34539
Hazard Classes and Categories	Skin Corr. 1B (16.7%)
Wassergefährdungsklasse (WGK)	3
Zollcode	29241990
R-Sätze (R)	20/21/22-36/37/38
Gefahrensymbole	Xn
Sicherheitshinweise (S)	22-24/25-36-26
Gefahrenklasse	IRRITANT
Lagerklasse	11 - Combustible Solids