1-(1,4-diazepan-1-yl)-2-(pyridin-2-yl)ethan-1-one hydrochloride

• ChemBase ID: 264295
• Molecular Formular: C12H18ClN3O
• Molecular Mass: 255.74382
• Monoisotopic Mass: 255.11383989
• SMILES: C(=O)(N1CCCNCC1)Cc1ncccc1.Cl
• Canonical SMILES: O=C(N1CCNCCC1)Cc1ccccn1.Cl
• InChI: InChI=1S/C12H17N3O.ClH/c16-12(10-11-4-1-2-6-14-11)15-8-3-5-13-7-9-15;/h1-2,4,6,13H,3,5,7-10H2;1H
• InChIKey: LNAPXINLMXVNFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-diazepan-1-yl)-2-(pyridin-2-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(1,4-diazepan-1-yl)-2-(pyridin-2-yl)ethanone hydrochloride
• Synonyms: 1-(1,4-diazepan-1-yl)-2-(pyridin-2-yl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD13196304
• PubChem SID: 164320205
• PubChem CID: 45792541

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.96281
• LogD (pH = 7.4): -1.3032268
• Log P: -0.056387097
• Molar Refractivity: 62.0731 cm^3
• Polarizability: 24.322567 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.407

Product Information

• Purity: 95%