2H,3H,4H,5H,5aH,6H,10bH-indeno[1,2-b][1,4]oxazepine hydrochloride

• ChemBase ID: 241274
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: C12c3c(CC1NCCCO2)cccc3.Cl
• Canonical SMILES: C1CNC2C(OC1)c1c(C2)cccc1.Cl
• InChI: InChI=1S/C12H15NO.ClH/c1-2-5-10-9(4-1)8-11-12(10)14-7-3-6-13-11;/h1-2,4-5,11-13H,3,6-8H2;1H
• InChIKey: JFQQMTNYBVEPLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H,5H,5aH,6H,10bH-indeno[1,2-b][1,4]oxazepine hydrochloride
• IUPAC Traditional name: 2H,3H,4H,5H,5aH,6H,10bH-indeno[1,2-b][1,4]oxazepine hydrochloride
• Synonyms: 2H,3H,4H,5H,5aH,6H,10bH-indeno[1,2-b][1,4]oxazepine hydrochloride

Database IDs

• MDL Number: MFCD22421842
• PubChem SID: 164297184
• PubChem CID: 71756747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6106911
• LogD (pH = 7.4): -0.3858188
• Log P: 1.5324765
• Molar Refractivity: 55.8959 cm^3
• Polarizability: 22.063051 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.156

Product Information

• Purity: 95%