6-bromo-9-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase ID: 242049
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: c12c(c(ccc1Br)OC)CCNCC2
• Canonical SMILES: COc1ccc(c2c1CCNCC2)Br
• InChI: InChI=1S/C11H14BrNO/c1-14-11-3-2-10(12)8-4-6-13-7-5-9(8)11/h2-3,13H,4-7H2,1H3
• InChIKey: DXFYTAUJZQOFJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-9-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC Traditional name: 6-bromo-9-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
• Synonyms: 6-bromo-9-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

Database IDs

• MDL Number: MFCD19687793
• PubChem SID: 164297959
• PubChem CID: 71756936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7357838
• LogD (pH = 7.4): 0.11251671
• Log P: 2.4712257
• Molar Refractivity: 61.4566 cm^3
• Polarizability: 23.603596 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.926

Product Information

• Purity: 95%