2-(3-chloropropyl)-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbaldehyde

• ChemBase ID: 164605
• Molecular Formular: C18H18ClNO
• Molecular Mass: 299.79462
• Monoisotopic Mass: 299.10769188
• SMILES: N1(c2c(CCc3c1cccc3)cc(cc2)C=O)CCCCl
• Canonical SMILES: ClCCCN1c2ccc(cc2CCc2c1cccc2)C=O
• InChI: InChI=1S/C18H18ClNO/c19-10-3-11-20-17-5-2-1-4-15(17)7-8-16-12-14(13-21)6-9-18(16)20/h1-2,4-6,9,12-13H,3,7-8,10-11H2
• InChIKey: AAKKLVKYXRKPTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloropropyl)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbaldehyde
• IUPAC Traditional name: 2-(3-chloropropyl)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbaldehyde
• Synonyms: 5-(3-Chloropropyl)-10,11-dihydro-2-formyl-5H-dibenz[b,f]azepine

Database IDs

• CAS Number: 1159977-20-4
• PubChem SID: 162258740
• PubChem CID: 46780999

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.636916
• LogD (pH = 7.4): 4.6369166
• Log P: 4.6369166
• Molar Refractivity: 88.5138 cm^3
• Polarizability: 33.088688 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol

DETAILS

Toronto Research Chemicals - C379735

An intermediate in the preparation of Imipramine derivatives