2-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine hydrochloride

• ChemBase ID: 250279
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: C1(C(=O)N2CCCCC2)Oc2c(NC1)cccc2.Cl
• Canonical SMILES: O=C(C1CNc2c(O1)cccc2)N1CCCCC1.Cl
• InChI: InChI=1S/C14H18N2O2.ClH/c17-14(16-8-4-1-5-9-16)13-10-15-11-6-2-3-7-12(11)18-13;/h2-3,6-7,13,15H,1,4-5,8-10H2;1H
• InChIKey: CAVLGYMQRZVGBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine hydrochloride
• IUPAC Traditional name: 2-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine hydrochloride
• Synonyms: 2-(piperidin-1-ylcarbonyl)-3,4-dihydro-2H-1,4-benzoxazine hydrochloride

Database IDs

• CAS Number: 92292-97-2
• MDL Number: MFCD07343896
• PubChem SID: 164306189
• PubChem CID: 16254058

CALCULATED PROPERTIES

• Acid pKa: 14.598158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2801386
• LogD (pH = 7.4): 1.2973194
• Log P: 1.2975429
• Molar Refractivity: 70.3335 cm^3
• Polarizability: 26.630598 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.92

Product Information

• Purity: 95%
• Salt Data: HCl