CAS 38385-95-4 2-(piperidin-4-yl)-1H-1,3-benzodiazole (HCID 715810)

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Basic information

CAS: 38385-95-4
Standard SMILES: c1ccc2[nH]c(C3CCNCC3)nc2c1
InChIKey: HBOGHPAOOWUTLB-UHFFFAOYSA-N
Molecular formula: C12H15N3
Average molar mass: 201.27 g/mol
Monoisotopic mass: 201.12659748

Names & identifiers

Preferred name: 2-(piperidin-4-yl)-1H-1,3-benzodiazole
IUPAC: 2-piperidin-4-yl-1H-benzimidazole
English name: 2-PIPERIDIN-4-YL-1H-BENZOIMIDAZOLE
Molecular formula: C12H15N3
Molecular weight: 201.27

Names & synonyms

2-(4-piperidinyl)-1H-benzimidazole2-(piperidin-4-yl)-1H-1,3-benzodiazoleRefChem:461895609-547-538385-95-42-(PIPERIDIN-4-YL)-1H-BENZO[D]IMIDAZOLE2-Piperidin-4-yl-1H-benzoimidazole2-piperidin-4-yl-1H-benzimidazole2-(piperidin-4-yl)-1H-benzimidazole2-(4-Piperidyl)-1H-benzoimidazoleMFCD01475843Bilastine Impurity H

Show more names

2-Piperdin-4-yl-1H-benziomidazole2-Piperdin-4-yl-1H-benziomimidazoleAKOS BBS-00005832CHEMBRDG-BB 4003376TIMTEC-BB SBB002504OTAVA-BB BB7020410139Bilasten intermediate 1

2-(4-Piperidinyl)benzimidazoleEN300-259392-(4-piperidyl)benzimidazoleBilastine Impurity 51H-BENZIMIDAZOLE, 2-(4-PIPERIDINYL)-2-(4-piperidyl)-1H-benzimidazole2-(4-Piperidinyl)-1H-benzimidazole; 2-(Piperidin-4-yl)benzimidazole; 4-(Benzimidazol-2-yl)piperidineTimTec1_006655

Database identifiers

CAS: 38385-95-4
PubChem CID

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 40.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 213

Physicochemical properties

Melting point: 230 °C · 230 °C (decomp)(Solv: water (7732-18-5))
Boiling point: 441.3 · 441.3±38.0 °C(Predicted)
Density: 1.167 · 1.167±0.06 g/cm3(Predicted)
vapor pressure: 0 Pa · 0Pa at 25℃
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: soluble in Methanol
form: Solid
pka: 11.83 · 11.83±0.10(Predicted)
color: White to Light yellow to Light orange
λmax: 279 nm · 279nm(MeOH)(lit.)
InChI: InChI=1S/C12H15N3/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2,(H,14,15)
InChIKey: HBOGHPAOOWUTLB-UHFFFAOYSA-N
SMILES: C1(C2CCNCC2)NC2=CC=CC=C2N=1
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 57.1% (4 of 7) of all reports.

Warning

H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 16-08-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/20549

Hazard Classes and CategoriesAcute Tox. 4 (28.6%)

Safety data

hs_code: 2933.99.8290
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H302-H315-H319-H335
REACH Registrations: Active
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses2-Piperidin-4-yl-1H-benzimidazole is used as a reagent in the synthesis of 3-amino-1-(5-indanyloxy)-2-propanol derivatives as potent sodium channel blockers for the treatment of ischemic stroke. Also used as a reagent in the synthesis of 2,3,5-trisubstituted pyridine derivatives as potent Akt1/Akt2 dual inhibitors.