1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-amine hydrochloride

• ChemBase ID: 33141
• Molecular Formular: C12H15Cl2N3O
• Molecular Mass: 288.173
• Monoisotopic Mass: 287.05921748
• SMILES: c1(nc2c(o1)cc(cc2)Cl)N1CCC(CC1)N.Cl
• Canonical SMILES: NC1CCN(CC1)c1nc2c(o1)cc(cc2)Cl.Cl
• InChI: InChI=1S/C12H14ClN3O.ClH/c13-8-1-2-10-11(7-8)17-12(15-10)16-5-3-9(14)4-6-16;/h1-2,7,9H,3-6,14H2;1H
• InChIKey: IPGBVEUOSAITPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-amine hydrochloride
• IUPAC Traditional name: 1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-amine hydrochloride
• Synonyms: 1-(6-Chloro-1,3-benzoxazol-2-yl)piperidin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD11696383
• PubChem SID: 160996448
• PubChem CID: 44118443

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.092084
• LogD (pH = 7.4): -0.5578144
• Log P: 1.9273818
• Molar Refractivity: 66.8116 cm^3
• Polarizability: 26.831102 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