1-(morpholine-2-carbonyl)azepane hydrochloride

• ChemBase ID: 62264
• Molecular Formular: C11H21ClN2O2
• Molecular Mass: 248.74964
• Monoisotopic Mass: 248.1291556
• SMILES: C(=O)(N1CCCCCC1)C1OCCNC1.Cl
• Canonical SMILES: O=C(N1CCCCCC1)C1CNCCO1.Cl
• InChI: InChI=1S/C11H20N2O2.ClH/c14-11(10-9-12-5-8-15-10)13-6-3-1-2-4-7-13;/h10,12H,1-9H2;1H
• InChIKey: OIFUUTINXHRJID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholine-2-carbonyl)azepane hydrochloride
• IUPAC Traditional name: 1-(morpholine-2-carbonyl)azepane hydrochloride
• Synonyms: Azepan-1-yl-morpholin-2-yl-methanone hydrochloride

Database IDs

• MDL Number: MFCD21605878
• PubChem SID: 162028003
• PubChem CID: 71298625

CALCULATED PROPERTIES

• Acid pKa: 17.99253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9794285
• LogD (pH = 7.4): -0.2830357
• Log P: 0.21390499
• Molar Refractivity: 57.9564 cm^3
• Polarizability: 22.96912 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false