9-methyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-ol

• ChemBase ID: 248364
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c12c(C(CCNC2)O)cccc1C
• Canonical SMILES: OC1CCNCc2c1cccc2C
• InChI: InChI=1S/C11H15NO/c1-8-3-2-4-9-10(8)7-12-6-5-11(9)13/h2-4,11-13H,5-7H2,1H3
• InChIKey: RUCWJKJKXMLOBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-ol
• IUPAC Traditional name: 9-methyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-ol
• Synonyms: 9-methyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-ol

Database IDs

• PubChem SID: 164304274
• PubChem CID: 71758459

CALCULATED PROPERTIES

• Acid pKa: 14.415407
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9013771
• LogD (pH = 7.4): -0.6233555
• Log P: 1.2258681
• Molar Refractivity: 53.7297 cm^3
• Polarizability: 20.876755 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.866

Product Information

• Purity: null%