5-(pyridin-3-yl)-2,3,6,7-tetrahydro-1H-1,4-diazepin-7-one

• ChemBase ID: 274717
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: C1(=NCCNC(=O)C1)c1cnccc1
• Canonical SMILES: O=C1NCCN=C(C1)c1cccnc1
• InChI: InChI=1S/C10H11N3O/c14-10-6-9(12-4-5-13-10)8-2-1-3-11-7-8/h1-3,7H,4-6H2,(H,13,14)
• InChIKey: VECAHXXHWPTURX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-3-yl)-2,3,6,7-tetrahydro-1H-1,4-diazepin-7-one
• IUPAC Traditional name: 7-(pyridin-3-yl)-2,3,4,6-tetrahydro-1,4-diazepin-5-one
• Synonyms: 5-(pyridin-3-yl)-2,3,6,7-tetrahydro-1H-1,4-diazepin-7-one

Database IDs

• MDL Number: MFCD18917267
• PubChem SID: 164330627
• PubChem CID: 54593335

CALCULATED PROPERTIES

• Acid pKa: 13.255044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5130216
• LogD (pH = 7.4): -0.31621686
• Log P: -0.31300455
• Molar Refractivity: 52.3517 cm^3
• Polarizability: 19.839981 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.247

Product Information

• Purity: 95%