2-(Piperazin-1-yl)-1,3-benzoxazole

BUTTPARK 120\07-01 · CHEMBRDG-BB 4102378 · 2-PIPERAZINO-1,3-BENZOXAZOLE · 2-Piperazin-1-yl-benzooxazole · Benzoxazole, 2-(1-piperazinyl)- · 2-piperazin-1-yl-1,3-benzoxazole · 2-(piperazin-1-yl)benzo[d]oxazole · 2-(piperazin-1-yl)-1,3-benzoxazole - [AC79960]

https://huagongshe.com/de/chemical/647818

Molekülstruktur von 2-(Piperazin-1-yl)-1,3-benzoxazole

Identifikatoren & physikalische Daten

CAS No.	111628-39-8
Summenformel	C11H13N3O
Durchschnittliche Molmasse	203,24 g/mol
Monoisotopische Masse	203,10586204 g/mol
SMILES	c1ccc2oc(N3CCNCC3)nc2c1
InChIKey	HLKHIJZYKGDCJM-UHFFFAOYSA-N
PubChem CID	647818
ChEMBL	CHEMBL317047
EC No.	889-393-5
DTXSID	DTXSID60349447

Chemische & physikalische Eigenschaften

XLogP	1,7
Polarare Oberfläche (TPSA)	41,3
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	1
Schwere Atome	15
Formalladung	0
Komplexität	218
Schmelzpunkt	68-70 °C
Siedepunkt	345.1±52.0 °C(Predicted)
Dichte	1.210±0.06 g/cm3(Predicted)
Lagerbedingungen	2-8°C(protect from light)
Aggregatzustand	solid
pKa (Säurekonstante)	8.55±0.10(Predicted)
InChI	1S/C11H13N3O/c1-2-4-10-9(3-1)13-11(15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2
InChIKey	HLKHIJZYKGDCJM-UHFFFAOYSA-N
SMILES	C12=C(N=C(N3CCNCC3)O2)C=CC=C1

Sicherheit & Vorschriften

GHS-Einstufung	DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (100%)
Wassergefährdungsklasse (WGK)	WGK 3
Zollcode	2934999090
R-Sätze (R)	22
Gefahrensymbole	Xi,Xn
Gefahrenklasse	IRRITANTAcute Tox. 4 Oral
Lagerklasse	11 - Combustible Solids

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HCID 647818Erstellt: 27. Oktober 2026

2-(Piperazin-1-yl)-1,3-benzoxazole

https://huagongshe.com/de/chemical/647818

Identifikatoren & physikalische Daten

CAS No.	111628-39-8
Summenformel	C11H13N3O
Durchschnittliche Molmasse	203,24 g/mol
Monoisotopische Masse	203,10586204 g/mol
SMILES	c1ccc2oc(N3CCNCC3)nc2c1
InChIKey	HLKHIJZYKGDCJM-UHFFFAOYSA-N
PubChem CID	647818
ChEMBL	CHEMBL317047
EC No.	889-393-5
DTXSID	DTXSID60349447

Chemische & physikalische Eigenschaften

XLogP	1,7
Polarare Oberfläche (TPSA)	41,3
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	1
Schwere Atome	15
Formalladung	0
Komplexität	218
Schmelzpunkt	68-70 °C
Siedepunkt	345.1±52.0 °C(Predicted)
Dichte	1.210±0.06 g/cm3(Predicted)
Lagerbedingungen	2-8°C(protect from light)
Aggregatzustand	solid
pKa (Säurekonstante)	8.55±0.10(Predicted)
InChI	1S/C11H13N3O/c1-2-4-10-9(3-1)13-11(15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2
InChIKey	HLKHIJZYKGDCJM-UHFFFAOYSA-N
SMILES	C12=C(N=C(N3CCNCC3)O2)C=CC=C1

Sicherheit & Vorschriften

GHS-Einstufung	DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (100%)
Wassergefährdungsklasse (WGK)	WGK 3
Zollcode	2934999090
R-Sätze (R)	22
Gefahrensymbole	Xi,Xn
Gefahrenklasse	IRRITANTAcute Tox. 4 Oral
Lagerklasse	11 - Combustible Solids