3-amino-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one hydrochloride

• ChemBase ID: 274102
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: N1(C(=O)CCN)Cc2c(OCC1)cccc2.Cl
• Canonical SMILES: NCCC(=O)N1CCOc2c(C1)cccc2.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c13-6-5-12(15)14-7-8-16-11-4-2-1-3-10(11)9-14;/h1-4H,5-9,13H2;1H
• InChIKey: GWZLKMNBCZHTDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 3-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one hydrochloride
• Synonyms: 3-amino-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one hydrochloride

Database IDs

• MDL Number: MFCD18785610
• PubChem SID: 164330012
• PubChem CID: 53524725

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8088267
• LogD (pH = 7.4): -1.5860848
• Log P: 0.1252236
• Molar Refractivity: 61.4252 cm^3
• Polarizability: 24.055265 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 0.551

Product Information

• Purity: 95%