6-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepin-1-one

• ChemBase ID: 242684
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: C1(=O)c2c(c(OC)ccc2)CCCN1
• Canonical SMILES: COc1cccc2c1CCCNC2=O
• InChI: InChI=1S/C11H13NO2/c1-14-10-6-2-4-9-8(10)5-3-7-12-11(9)13/h2,4,6H,3,5,7H2,1H3,(H,12,13)
• InChIKey: BOQCPZLWDSZPBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepin-1-one
• IUPAC Traditional name: 6-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one
• Synonyms: 6-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepin-1-one

Database IDs

• MDL Number: MFCD22566083
• PubChem SID: 164298594
• PubChem CID: 71757067

CALCULATED PROPERTIES

• Acid pKa: 14.60832
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3743478
• LogD (pH = 7.4): 1.374348
• Log P: 1.374348
• Molar Refractivity: 54.4069 cm^3
• Polarizability: 20.472357 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.606

Product Information

• Purity: 95%