Basic information
- CAS
20662-53-7- Standard SMILES
O=c1[nH]c2ccccc2n1C1CCNCC1- InChIKey
BYNBAMHAURJNTR-UHFFFAOYSA-N- Molecular formula
- C12H15N3O
- Average molar mass
- 217.27 g/mol
- Monoisotopic mass
- 217.1215121
Overview
structure
Names & identifiers
- Preferred name
- 1,3-Dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one
- IUPAC
- 3-piperidin-4-yl-1H-benzimidazol-2-one
- English name
- 4-(2-Keto-1-benzimidazolinyl)piperidine
- Molecular formula
- C12H15N3O
- Molecular weight
- 217.27
Names & synonyms
20662-53-7DTXSID00576794RP0AED2PC1-(4-Piperidinyl)-1,3-dihydro-2H-benzimidazol-2-one1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-oneDTXCID1031468RefChem:510579Benzimidazolone4-(2-Keto-1-benzimidazolinyl)piperidine1-(PIPERIDIN-4-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONEMFCD000057143-piperidin-4-yl-1H-benzimidazol-2-one
Show more names
1-(piperidin-4-yl)-1,3-dihydro-2H-benzo[d]imidazol-2-onenor-OrphineKBIPR 30507AKOS BBS-00006899Benperidol Impurity APhenoperidol impurity A4-(2-Oxo-1-benziMidazoly)piperidine1-(4-PIPERIDYL)-2-BENZIMIDAZOLINONE1-(Piperidin-4-yl)-1,3-dihydro-2H-b
1-(piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one4-(1-Benzimidazolinone)piperidine2H-Benzimidazol-2-one, 1,3-dihydro-1-(4-piperidinyl)-1-(piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one4-(2-oxo-1-benzimidazolinyl)piperidine4-(2-keto-1-benzimidazolinyl)-piperidine4-(2-Keto-1-benzimidozolinyl)piperidine1-(piperidin-4-yl)-1h-benzimidazol-2-ol
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 44.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 275
Experimental & physicochemical properties
Collision Cross Section146.79 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 183 · 183-185 °C (lit.)
- Boiling point
- 357.82 °C · 357.82°C (rough estimate)
- Density
- 1.1005 · 1.1005 (rough estimate)
- refractive index
- 1.529 · 1.5290 (estimate)
- storage temp.
- 2 · 2-8°C, protect from light
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 12.06 · 12.06±0.30(Predicted)
- form
- Powder
- color
- Off-white to slightly yellow
- InChI
- InChI=1S/C12H15N3O/c16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2,(H,14,16)
- InChIKey
- BYNBAMHAURJNTR-UHFFFAOYSA-N
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (93.5%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (93.5%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29333999
- risk_code
- 25-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 26-36-45
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- target organs
- Respiratory system
- Hazard statements
- H301-H315-H319-H335
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Chemistry & industry
Pharmacology
Metabolism/Metabolites1,3- dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one (DHPBI) is a known human metabolite of pimozide.
Applications
Uses4-(2-Keto-1-benzimidazolinyl)piperidine was used to study the structure–activity relationships with several potent and selective analogues.
Upstream & downstream products
Upstream raw materials
Related reactions
162 records
Compound notes
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