2-Piperazin-1-yl-1,3-benzothiazole

HCID 592122

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Basic information

CAS: 55745-83-0
Standard SMILES: c1ccc2sc(N3CCNCC3)nc2c1
InChIKey: LLQMZXMBCQNMJV-UHFFFAOYSA-N
Molecular formula: C11H13N3S
Average molar mass: 219.31 g/mol
Monoisotopic mass: 219.08301842

Names & identifiers

Preferred name: 2-Piperazin-1-yl-1,3-benzothiazole
IUPAC: 2-piperazin-1-yl-1,3-benzothiazole
English name: 2-Piperazin-1-yl-benzothiazole
Molecular formula: C11H13N3S
Molecular weight: 219.31

Names & synonyms

55745-83-02-piperazin-1-yl-1,3-benzothiazoleDTXSID50343772RefChem:1064190DTXCID802948492-Piperazin-1-yl-benzothiazole2-(Piperazin-1-yl)benzo[d]thiazole2-piperazin-1-ylbenzothiazole2-(piperazin-1-yl)-1,3-benzothiazole2-(1-Piperazinyl)benzothiazoleMFCD014179962-piperazino-1,3-benzothiazole

Show more names

Albb-005212BUTTPARK 51\07-05TIMTEC-BB SBB007362CHEMBRDG-BB 40033541-(2-Benzothiazolyl)piperazineBenzothiazole, 2-(1-piperazinyl)-

Oprea1_6697621-(benzothiazol-2-yl)piperazine2-(piperazin-1-yl)-benzothiazole2-(1-Piperazinyl)-1,3-benzothiazoleSY0234502-piperazinylbenzothiazoleZVN2-piperazinobenzothiazole

Database identifiers

CAS: 55745-83-0
PubChem CID: 592122
DTXSID: DTXSID50343772
ChEMBL: CHEMBL1702558
EC Number: 803-895-3
Nikkaji: J1.181.815C

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 56.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 218

Physicochemical properties

Melting point: 75 · 75-79℃
Boiling point: 370.5 · 370.5±52.0 °C(Predicted)
Density: 1.256 · 1.256
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: solid
pka: 8.33 · 8.33±0.10(Predicted)
Appearance: White to off-white Solid
InChI: 1S/C11H13N3S/c1-2-4-10-9(3-1)13-11(15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2
InChIKey: LLQMZXMBCQNMJV-UHFFFAOYSA-N
SMILES: C1(N2CCNCC2)=NC3=CC=CC=C3S1
CAS DataBase Reference: 55745 · 55745-83-0(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
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 · 3
HazardClass: IRRITANT
HS Code: 2934208090 · 2934208090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: 3
hs_code: 2934208090
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

Uses2-(1-Piperazinyl)benzothiazole is a useful compound in the study of 1,8-Naphthyridone derivatives as potential inhibitor of HIV-1 replication.