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

HCID 647818

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Basic information

CAS: 111628-39-8
Standard SMILES: c1ccc2oc(N3CCNCC3)nc2c1
InChIKey: HLKHIJZYKGDCJM-UHFFFAOYSA-N
Molecular formula: C11H13N3O
Average molar mass: 203.24 g/mol
Monoisotopic mass: 203.10586204

Names & identifiers

Preferred name: 2-(Piperazin-1-yl)-1,3-benzoxazole
IUPAC: 2-piperazin-1-yl-1,3-benzoxazole
English name: 2-Piperazin-1-yl-benzooxazole
Molecular formula: C11H13N3O
Molecular weight: 203.24

Names & synonyms

2-(piperazin-1-yl)-1,3-benzoxazoleRefChem:461814889-393-52-Piperazin-1-yl-benzooxazole111628-39-82-piperazin-1-yl-1,3-benzoxazole2-(piperazin-1-yl)benzo[d]oxazole2-piperazino-1,3-benzoxazoleMFCD040355222-(1-piperazinyl)-1,3-benzoxazolepiperazinyl benzoxazole2-piperazinylbenzoxazole

Show more names

BUTTPARK 120\07-01CHEMBRDG-BB 4102378Benzoxazole, 2-(1-piperazinyl)-2-(piperazin-1-yl)-1,3-benzoxazole - [AC79960]2-piperazin-1-yl-1,3-benzoxazole(SALTDATA: FREE)

1-(2-benzox1-(2-benzoxazolyl)piperazineMLS0000745472-(1-Piperazinyl)benzoxazoleSCHEMBL1955541-(Benzoxazol-2-yl)piperazineCHEMBL317047orb3022966

Database identifiers

CAS: 111628-39-8
PubChem CID: 647818
DTXSID: DTXSID60349447
ChEMBL: CHEMBL317047
EC Number: 889-393-5
Nikkaji: J993.244E

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 41.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 218

Physicochemical properties

Melting point: 68 · 68-70 °C
Boiling point: 345.1 · 345.1±52.0 °C(Predicted)
Density: 1.21 · 1.210±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
form: solid
pka: 8.55 · 8.55±0.10(Predicted)
Appearance: White to off-white Solid
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
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (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.