1-(piperidin-4-yl)-2,4-dihydro-1H-3,1-benzoxazin-2-one hydrochloride

• ChemBase ID: 51287
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: N1(C(=O)OCc2c1cccc2)C1CCNCC1.Cl
• Canonical SMILES: O=C1OCc2c(N1C1CCNCC1)cccc2.Cl
• InChI: InChI=1S/C13H16N2O2.ClH/c16-13-15(11-5-7-14-8-6-11)12-4-2-1-3-10(12)9-17-13;/h1-4,11,14H,5-9H2;1H
• InChIKey: KLZHMTYGKHMRBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-yl)-2,4-dihydro-1H-3,1-benzoxazin-2-one hydrochloride
• IUPAC Traditional name: 1-(piperidin-4-yl)-4H-3,1-benzoxazin-2-one hydrochloride
• Synonyms: 1-(Piperidin-4-yl)-1H-benzo[d][1,3]oxazin-2(4H)-one hydrochloride

Database IDs

• CAS Number: 162045-31-0
• MDL Number: MFCD09999158
• PubChem SID: 162056050
• PubChem CID: 22063089

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1253016
• LogD (pH = 7.4): -1.3630075
• Log P: 1.0892988
• Molar Refractivity: 64.3715 cm^3
• Polarizability: 25.16789 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

Product Information

• Purity: >95%