1-L-Alanyl-L-prolin

ALA-PRO · H-ALA-PRO-OH · alanylproline · Ala-Pro-OH · L-Ala-L-pro · Ala-L-Pro-OH · L-Ala-Pro-OH · L-ALA-PRO H2O

Identifikatoren & physikalische Daten

CAS No.	13485-59-1
Summenformel	C8H14N2O3
Durchschnittliche Molmasse	186,21 g/mol
Monoisotopische Masse	186,10044231 g/mol
SMILES	C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O
InChIKey	WPWUFUBLGADILS-WDSKDSINSA-N
PubChem CID	83525
ChEMBL	CHEMBL414828
ChEBI	CHEBI:73393
EC No.	236-795-8
DTXSID	DTXSID20872180
Lokaler Name	1-L-Alanyl-L-prolin

XLogP	-2,7
Polarare Oberfläche (TPSA)	83,6
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	2
Schwere Atome	13
Formalladung	0
Komplexität	229
LogP (Verteilungskoeffizient)	-3.11
Physical Description	Solid
Schmelzpunkt	170-178 °C
Siedepunkt	403.8±40.0 °C(Predicted)
Dichte	1.294±0.06 g/cm3(Predicted)
Brechungsindex	-112 ° (C=2, H2O)
Lagerbedingungen	-20°C
Löslichkeit	Methanol (Slightly), Water (Slightly)within almost transparency
pKa (Säurekonstante)	3.19±0.20(Predicted)
Aggregatzustand	Solid
Farbe	White to Off-White
BRN	3546017
InChI	1S/C8H14N2O3.H2O/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)1H2/t5-,6-/m0./s1
InChIKey	SSUWZOPYGFOQJA-GEMLJDPKSA-N
SMILES	O.C[C@H](N)C(=O)N1CCC[C@H]1C(O)=O
CAS Datenbank	13485-59-1(CAS DataBase Reference)

GHS-Einstufung	This chemical does not meet GHS hazard criteria for 100% (12 of 12) of all reports.Not ClassifiedAggregated GHS information provided per 12 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard Classes and Categories	Not Classified
F	10-21
Wassergefährdungsklasse (WGK)	3
Zollcode	29339900
Lagerklasse	11 - Combustible Solids