8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine

• ChemBase ID: 3883
• Molecular Formular: C10H11Cl2N
• Molecular Mass: 216.10704
• Monoisotopic Mass: 215.02685472
• SMILES: C1NCCCc2ccc(c(c12)Cl)Cl
• Canonical SMILES: Clc1ccc2c(c1Cl)CNCCC2
• InChI: InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2
• InChIKey: IADAQXMUWITWNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine
• IUPAC Traditional name: 8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine
• Synonyms: 8,9-Dichloro-2,3,4,5-Tetrahydro-1h-Benzo[C]Azepine

Database IDs

• PubChem SID: 160967319; 46504496
• PubChem CID: 121938

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.23833548
• LogD (pH = 7.4): 1.7789029
• Log P: 3.2241411
• Molar Refractivity: 56.8262 cm^3
• Polarizability: 22.176662 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.02
• LOG S: -3.62
• Solubility (Water): 5.15e-02 g/l

DETAILS

DrugBank - DB04273

Drug information: experimental