2,3,4,5-tetrahydro-1H-2-benzazepine-7,8-diol hydrobromide

• ChemBase ID: 167883
• Molecular Formular: C10H14BrNO2
• Molecular Mass: 260.12766
• Monoisotopic Mass: 259.02079069
• SMILES: c1(c(cc2c(c1)CCCNC2)O)O.Br
• Canonical SMILES: Oc1cc2CNCCCc2cc1O.Br
• InChI: InChI=1S/C10H13NO2.BrH/c12-9-4-7-2-1-3-11-6-8(7)5-10(9)13;/h4-5,11-13H,1-3,6H2;1H
• InChIKey: QELFRECJCWLACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1H-2-benzazepine-7,8-diol hydrobromide
• IUPAC Traditional name: 2,3,4,5-tetrahydro-1H-2-benzazepine-7,8-diol hydrobromide
• Synonyms: 2,3,4,5-Tetrahydro-1H-2-benzazepine-7,8-diol Hydrobromide; 7,8-Dihydroxy-2,3,4,5-tetrahydro-2-benzazepine, Hydrobromide

Database IDs

• CAS Number: 113853-92-2
• PubChem SID: 162262016
• PubChem CID: 14075806

CALCULATED PROPERTIES

• Acid pKa: 9.807469
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.7140714
• LogD (pH = 7.4): -0.42965686
• Log P: 0.78908753
• Molar Refractivity: 51.1784 cm^3
• Polarizability: 19.617579 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Water
• Apperance: Grey Solid