1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-amine hydrochloride

• ChemBase ID: 272788
• Molecular Formular: C14H19ClN2O3
• Molecular Mass: 298.76526
• Monoisotopic Mass: 298.10842016
• SMILES: C1(C(=O)N2CCC(CC2)N)Oc2c(OC1)cccc2.Cl
• Canonical SMILES: NC1CCN(CC1)C(=O)C1COc2c(O1)cccc2.Cl
• InChI: InChI=1S/C14H18N2O3.ClH/c15-10-5-7-16(8-6-10)14(17)13-9-18-11-3-1-2-4-12(11)19-13;/h1-4,10,13H,5-9,15H2;1H
• InChIKey: BYDCDMVYQLUEKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-amine hydrochloride
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-amine hydrochloride
• Synonyms: 1-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]piperidin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD18483190
• PubChem SID: 164328698
• PubChem CID: 53519270

CALCULATED PROPERTIES

• Acid pKa: 12.689758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9899213
• LogD (pH = 7.4): -2.4209878
• Log P: 0.027905252
• Molar Refractivity: 69.8427 cm^3
• Polarizability: 27.703321 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.26

Product Information

• Purity: 95%