2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol hydrobromide

• ChemBase ID: 268256
• Molecular Formular: C10H14BrNO
• Molecular Mass: 244.12826
• Monoisotopic Mass: 243.02587607
• SMILES: c12c(ccc(c1)O)CCNCC2.Br
• Canonical SMILES: Oc1ccc2c(c1)CCNCC2.Br
• InChI: InChI=1S/C10H13NO.BrH/c12-10-2-1-8-3-5-11-6-4-9(8)7-10;/h1-2,7,11-12H,3-6H2;1H
• InChIKey: QOHLVMZDODRYHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol hydrobromide
• IUPAC Traditional name: 2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol hydrobromide
• Synonyms: 2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol hydrobromide

Database IDs

• MDL Number: MFCD09802296
• PubChem SID: 164324166
• PubChem CID: 23331391

CALCULATED PROPERTIES

• Acid pKa: 10.573713
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.662585
• LogD (pH = 7.4): -0.9632487
• Log P: 1.0508612
• Molar Refractivity: 49.3515 cm^3
• Polarizability: 18.943937 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.337

Product Information

• Purity: 95%