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HCID 111Erstellt: 3. November 2026

N-carbamoyl-beta-alanine

NSC 65768 · NSC 190691 · Carbamoyl-b-Ala-OH · Carbamyl-β-alanine · Carbamoyl-β-Ala-OH · CarbaMoyl-β-alanine · Carbamoyl-b-alanine · N-carbamyl-B-alanine

https://huagongshe.com/de/chemical/111

Molekülstruktur von N-carbamoyl-beta-alanine

Identifikatoren & physikalische Daten

CAS No.	462-88-4
Summenformel	C4H8N2O3
Durchschnittliche Molmasse	132,12 g/mol
Monoisotopische Masse	132,05349212 g/mol
SMILES	NC(=O)NCCC(=O)O
InChIKey	JSJWCHRYRHKBBW-UHFFFAOYSA-N
PubChem CID	111
ChEMBL	CHEMBL20962
ChEBI	CHEBI:18261
EC No.	820-838-8
DTXSID	DTXSID60196771

Chemische & physikalische Eigenschaften

XLogP	-1,5
Polarare Oberfläche (TPSA)	92,4
H-Brücken-Donoren	3
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	3
Schwere Atome	9
Formalladung	0
Komplexität	123
Löslichkeit	20.9 mg/mLDMSO, Methanol
Schmelzpunkt	170 °C170-175 °C (dec.)
Physical Description	Solid
Collision Cross Section	132.4 Å² [M+Na]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]135.8 Å² [M+Na]+ [CCS Type: DTMethod: stepped-field]132.3 Å² [M+Na]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]132.5 Å² [M+Na]+
Siedepunkt	324.8±34.0 °C(Predicted)
Dichte	1.337±0.06 g/cm3(Predicted)
Lagerbedingungen	Store at RT.
Aggregatzustand	Solid
pKa (Säurekonstante)	pK1: 4.99(+1) (25°C)
Farbe	White
BRN	1705263
Hauptanwendungen	peptide synthesis
InChI	1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
InChIKey	JSJWCHRYRHKBBW-UHFFFAOYSA-N
SMILES	NC(=O)NCCC(O)=O

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (100%): 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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard Classes and Categories	Acute Tox. 4 (100%)
Wassergefährdungsklasse (WGK)	3
Sicherheitshinweise (S)	22-24/25
Lagerklasse	11 - Combustible Solids

CAS No.

462-88-4

Summenformel

C4H8N2O3

Durchschnittliche Molmasse

132,12 g/mol

Monoisotopische Masse

132,05349212 g/mol

SMILES

NC(=O)NCCC(=O)O

InChIKey

JSJWCHRYRHKBBW-UHFFFAOYSA-N

PubChem CID

111

ChEMBL

CHEMBL20962

ChEBI

CHEBI:18261

EC No.

820-838-8

DTXSID

DTXSID60196771

Chemische & physikalische Eigenschaften

XLogP

-1,5

Polarare Oberfläche (TPSA)

92,4

H-Brücken-Donoren

H-Brücken-Akzeptoren

Frei drehbare Bindungen

Schwere Atome

Formalladung

Komplexität

123

Löslichkeit

20.9 mg/mLDMSO, Methanol

Schmelzpunkt

170 °C170-175 °C (dec.)

Physical Description

Solid

Collision Cross Section

132.4 Å² [M+Na]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]135.8 Å² [M+Na]+ [CCS Type: DTMethod: stepped-field]132.3 Å² [M+Na]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]132.5 Å² [M+Na]+

Siedepunkt

324.8±34.0 °C(Predicted)

Dichte

1.337±0.06 g/cm3(Predicted)

Lagerbedingungen

Store at RT.

Aggregatzustand

Solid

pKa (Säurekonstante)

pK1: 4.99(+1) (25°C)

Farbe

White

BRN

1705263

Hauptanwendungen

peptide synthesis

InChI

1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)

InChIKey

JSJWCHRYRHKBBW-UHFFFAOYSA-N

SMILES

NC(=O)NCCC(O)=O

Sicherheit & Vorschriften

GHS-Einstufung

WarningH302 (100%): 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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard Classes and Categories

Acute Tox. 4 (100%)

Wassergefährdungsklasse (WGK)

Sicherheitshinweise (S)

22-24/25

Lagerklasse

11 - Combustible Solids