1-(1,3-benzoxazol-2-yl)piperidin-4-amine hydrochloride

• ChemBase ID: 33137
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: c1(nc2c(o1)cccc2)N1CCC(CC1)N.Cl
• Canonical SMILES: NC1CCN(CC1)c1nc2c(o1)cccc2.Cl
• InChI: InChI=1S/C12H15N3O.ClH/c13-9-5-7-15(8-6-9)12-14-10-3-1-2-4-11(10)16-12;/h1-4,9H,5-8,13H2;1H
• InChIKey: YHPVDPKQTSJNKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzoxazol-2-yl)piperidin-4-amine hydrochloride
• IUPAC Traditional name: 1-(1,3-benzoxazol-2-yl)piperidin-4-amine hydrochloride
• Synonyms: 1-(1,3-Benzoxazol-2-yl)piperidin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD11696380
• PubChem SID: 160996444
• PubChem CID: 21090379

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6961292
• LogD (pH = 7.4): -1.161859
• Log P: 1.3233371
• Molar Refractivity: 62.0068 cm^3
• Polarizability: 24.971321 Å^3
• Polar Surface Area: 55.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false