1-(piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 92256
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: [nH]1c2c(cccc2)n(C2CCNCC2)c1=O
• Canonical SMILES: O=c1[nH]c2c(n1C1CCNCC1)cccc2
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(piperidin-4-yl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1,3-Dihydro-1-(piperidin-4-yl)-2H-benzimidazol-2-one; 4-(2-Keto-1-benzimidazolinyl)piperidine; 1-(piperidin-4-yl)-1,3-dihydrobenzoimidazol-2-one; 1,3-Dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one; R 30507; 1-(4-Piperidyl)-2-benzimidazolinone; 1,3-Dihydro-1-(4-piperidinyl)benzimidazol-2-one; 1-(4-Piperidinyl)-1,3-dihydro-2H-benzimidazol-2-one; 4-(2-Oxo-1,3-dihydro-benzimidazol-1-yl)piperidine; 4-(2-Oxo-1-benzimidazolinyl)piperidine; 4-(2-Oxo-1-benzimidazoly)piperidine; 4-(2-Oxo-1-benzimidazolyl)piperidine; 4-(2-Keto-1-benzimidazolinyl)piperidine; 1-(piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one; 4-(2-酮酸-1-苯并咪唑)哌啶

Database IDs

• CAS Number: 20662-53-7
• EC Number: 243-950-3
• MDL Number: MFCD00005714
• PubChem SID: 24847910; 162078954
• PubChem CID: 88638

CALCULATED PROPERTIES

• Acid pKa: 12.898868
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3651676
• LogD (pH = 7.4): -1.4456676
• Log P: 0.83416694
• Molar Refractivity: 63.2671 cm^3
• Polarizability: 23.762667 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 194°C; 183-185 °C(lit.); 183-185°C°C
• Hydrophobicity(logP): 1.226

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C12H15N3O

DETAILS

Sigma Aldrich - 129550

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - K175050

4-(2-Keto-1-benzimidazolinyl)piperidine is an impurity of Pimozide (P447800). Pimozide impurity A.

REFERENCES

• Andersson, M., et al.: J. Biol. Chem., 2005, 280, 27578 (1995)
• Andersson, L., et al.: J. Lipid Res., 36, 1392 (1995)