1-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 798554
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: c12n(c(=O)[nH]c1cccc2)C1=CCNCC1
• Canonical SMILES: O=c1[nH]c2c(n1C1=CCNCC1)cccc2
• InChI: InChI=1S/C12H13N3O/c16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9/h1-5,13H,6-8H2,(H,14,16)
• InChIKey: YFEOSTXFQCDCAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(1,2,3,6-tetrahydropyridin-4-yl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1,3-dihydro-1-(1,2,3,6-tetrahydro-4-pyridinyl)-2h-benzimidazole-2-one

Database IDs

• CAS Number: 2147-83-3

CALCULATED PROPERTIES

• Acid pKa: 12.716494
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3977072
• LogD (pH = 7.4): -1.1230077
• Log P: 0.7306118
• Molar Refractivity: 64.6501 cm^3
• Polarizability: 23.51925 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%