7-amino-8-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one

• ChemBase ID: 237572
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1c2cc(c(cc2CCCC1=O)N)OC
• Canonical SMILES: COc1cc2NC(=O)CCCc2cc1N
• InChI: InChI=1S/C11H14N2O2/c1-15-10-6-9-7(5-8(10)12)3-2-4-11(14)13-9/h5-6H,2-4,12H2,1H3,(H,13,14)
• InChIKey: OUSRKCLRMYOXBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-8-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one
• IUPAC Traditional name: 7-amino-8-methoxy-1,3,4,5-tetrahydro-1-benzazepin-2-one
• Synonyms: 7-amino-8-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one

Database IDs

• MDL Number: MFCD22391935
• PubChem SID: 164293482
• PubChem CID: 71755958

CALCULATED PROPERTIES

• Acid pKa: 14.787589
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9632611
• LogD (pH = 7.4): 0.97444576
• Log P: 0.9745903
• Molar Refractivity: 59.9505 cm^3
• Polarizability: 21.82471 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.794

Product Information

• Purity: 95%