1-(5-hydroxy-2,3,4,5-tetrahydro-1H-2-benzazepin-2-yl)ethan-1-one

• ChemBase ID: 248075
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1(C(=O)C)Cc2c(C(CC1)O)cccc2
• Canonical SMILES: CC(=O)N1CCC(c2c(C1)cccc2)O
• InChI: InChI=1S/C12H15NO2/c1-9(14)13-7-6-12(15)11-5-3-2-4-10(11)8-13/h2-5,12,15H,6-8H2,1H3
• InChIKey: FHFPBWBQLUPNJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-hydroxy-2,3,4,5-tetrahydro-1H-2-benzazepin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
• Synonyms: 1-(5-hydroxy-2,3,4,5-tetrahydro-1H-2-benzazepin-2-yl)ethan-1-one

Database IDs

• PubChem SID: 164303985
• PubChem CID: 71758382

CALCULATED PROPERTIES

• Acid pKa: 14.384912
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.32238865
• LogD (pH = 7.4): 0.32238898
• Log P: 0.322389
• Molar Refractivity: 58.2544 cm^3
• Polarizability: 22.464983 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.587

Product Information

• Purity: 95%