4-(5-chloro-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carbaldehyde

• ChemBase ID: 164417
• Molecular Formular: C13H14ClN3O2
• Molecular Mass: 279.72216
• Monoisotopic Mass: 279.07745438
• SMILES: c1c(ccc2c1[nH]c(=O)n2C1CCN(CC1)C=O)Cl
• Canonical SMILES: O=CN1CCC(CC1)n1c(=O)[nH]c2c1ccc(c2)Cl
• InChI: InChI=1S/C13H14ClN3O2/c14-9-1-2-12-11(7-9)15-13(19)17(12)10-3-5-16(8-18)6-4-10/h1-2,7-8,10H,3-6H2,(H,15,19)
• InChIKey: KVXFJSQPTDUFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carbaldehyde
• IUPAC Traditional name: 4-(5-chloro-2-oxo-3H-1,3-benzodiazol-1-yl)piperidine-1-carbaldehyde
• Synonyms: 4-(6-Chloro-1,2-dihydro-2-oxobenzo[d]imidazol-3-yl)piperidine-1-carbaldehyde; 5-Chloro-1-(4-formylpiperidinyl)-1,3-dihydro-2H-benzimidazol-2-one; 5-Chloro-1-(4-formylpiperidinyl)-1H-benzimidazol-2(3H)-one; 4-(5-Chloro-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-1-formylpiperidine

Database IDs

• PubChem SID: 162258552
• PubChem CID: 71314765

CALCULATED PROPERTIES

• Acid pKa: 12.751601
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99945384
• LogD (pH = 7.4): 0.9994533
• Log P: 0.99945515
• Molar Refractivity: 73.1473 cm^3
• Polarizability: 27.22391 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C374925

An impurity of the gastrokinetic and antinauseant drug Domperidone (D531100).