1-(1-butylpiperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one; oxalic acid

• ChemBase ID: 155773
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: CCCCN1CCC(CC1)n1c2ccccc2[nH]c1=O.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCCCN1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C16H23N3O.C2H2O4/c1-2-3-10-18-11-8-13(9-12-18)19-15-7-5-4-6-14(15)17-16(19)20;3-1(4)2(5)6/h4-7,13H,2-3,8-12H2,1H3,(H,17,20);(H,3,4)(H,5,6)
• InChIKey: GMDFJIJNFIKGNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-butylpiperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one; oxalic acid
• IUPAC Traditional name: 1-(1-butylpiperidin-4-yl)-3H-1,3-benzodiazol-2-one; oxalic acid
• Synonyms: 1-(1-Butyl)-4-(2-oxo-1-benzimidazolinyl)piperidine oxalate; 1-(1-Butyl-piperidin-4-yl)-1,3-dihydro-benzimidazol-2-one-oxalate; NS 521 oxalate

Database IDs

• CAS Number: 198969-52-7
• MDL Number: MFCD03452989
• PubChem SID: 24278594; 162249911
• PubChem CID: 9907039

CALCULATED PROPERTIES

• Acid pKa: 12.898586
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2569199
• LogD (pH = 7.4): 1.507278
• Log P: 2.5411139
• Molar Refractivity: 82.4354 cm^3
• Polarizability: 31.131317 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble10 mg/mL
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C16H23N3O · C2H2O4

DETAILS

Sigma Aldrich - N7904

Biochem/physiol Actions
Novel benzimidazolone neuroprotective agent.
Legal Information
Sold under license from NeuroSearch (US Patent #6, 180,649).