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HCID 3589012Erstellt: 27. Oktober 2026

1-{[(Benzyloxy)carbonyl]amino}cyclopropane-1-carboxylic acid

Z-ACPC-OH · Z-AC3C-OH · Cbz-ACPC-OH · 1-(Z-amino)cycL · 1-(z-amino)cyclopropanecarboxylic acid · Z-1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID · 1-(Cbz-amino)cyclopropanecarboxylic acid · N-Cbz-1-aMinocyclopropanecarboxylic acid

https://huagongshe.com/de/chemical/3589012

Molekülstruktur von 1-{[(Benzyloxy)carbonyl]amino}cyclopropane-1-carboxylic acid

Identifikatoren & physikalische Daten

CAS No.	84677-06-5
Summenformel	C12H13NO4
Durchschnittliche Molmasse	235,24 g/mol
Monoisotopische Masse	235,0844579 g/mol
SMILES	O=C(NC1(C(=O)O)CC1)OCc1ccccc1
InChIKey	KHINKCGJKZSHAJ-UHFFFAOYSA-N
PubChem CID	3589012
EC No.	635-918-6
DTXSID	DTXSID50393934

Chemische & physikalische Eigenschaften

XLogP	1,4
Polarare Oberfläche (TPSA)	75,6
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	5
Schwere Atome	17
Formalladung	0
Komplexität	306
Schmelzpunkt	157.0 to 161.0 °C
Siedepunkt	449.0±34.0 °C(Predicted)
Dichte	1.33±0.1 g/cm3(Predicted)
Lagerbedingungen	Sealed in dry,Store in freezer, under -20°C
Löslichkeit	soluble in Methanol
Aggregatzustand	powder to crystal
pKa (Säurekonstante)	4.02±0.20(Predicted)
Farbe	White to Almost white
InChI	1S/C12H13NO4/c14-10(15)12(6-7-12)13-11(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,16)(H,14,15)
InChIKey	KHINKCGJKZSHAJ-UHFFFAOYSA-N
SMILES	OC(=O)C1(CC1)NC(=O)OCc2ccccc2
CAS Datenbank	84677-06-5(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH315 (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.
Hazard Classes and Categories	Skin Irrit. 2 (100%)
Wassergefährdungsklasse (WGK)	3
Zollcode	2924297099
R-Sätze (R)	36/37/38
Gefahrensymbole	Xi
Sicherheitshinweise (S)	26-36
Lagerklasse	11 - Combustible Solids
Gefahrenklasse	Eye Irrit. 2Skin Irrit. 2STOT SE 3

CAS No.

84677-06-5

Summenformel

C12H13NO4

Durchschnittliche Molmasse

235,24 g/mol

Monoisotopische Masse

235,0844579 g/mol

SMILES

O=C(NC1(C(=O)O)CC1)OCc1ccccc1

InChIKey

KHINKCGJKZSHAJ-UHFFFAOYSA-N

PubChem CID

3589012

EC No.

635-918-6

DTXSID

DTXSID50393934

Chemische & physikalische Eigenschaften

XLogP

1,4

Polarare Oberfläche (TPSA)

75,6

H-Brücken-Donoren

H-Brücken-Akzeptoren

Frei drehbare Bindungen

Schwere Atome

Formalladung

Komplexität

306

Schmelzpunkt

157.0 to 161.0 °C

Siedepunkt

449.0±34.0 °C(Predicted)

Dichte

1.33±0.1 g/cm3(Predicted)

Lagerbedingungen

Sealed in dry,Store in freezer, under -20°C

Löslichkeit

soluble in Methanol

Aggregatzustand

powder to crystal

pKa (Säurekonstante)

4.02±0.20(Predicted)

Farbe

White to Almost white

InChI

1S/C12H13NO4/c14-10(15)12(6-7-12)13-11(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,16)(H,14,15)

InChIKey

KHINKCGJKZSHAJ-UHFFFAOYSA-N

SMILES

OC(=O)C1(CC1)NC(=O)OCc2ccccc2

CAS Datenbank

84677-06-5(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-Einstufung

WarningH315 (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.

Hazard Classes and Categories

Skin Irrit. 2 (100%)

Wassergefährdungsklasse (WGK)

Zollcode

2924297099

R-Sätze (R)

36/37/38

Gefahrensymbole

Sicherheitshinweise (S)

26-36

Lagerklasse

11 - Combustible Solids

Gefahrenklasse

Eye Irrit. 2Skin Irrit. 2STOT SE 3