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

• ChemBase ID: 164606
• Molecular Formular: C17H18ClNO
• Molecular Mass: 287.78392
• Monoisotopic Mass: 287.10769188
• SMILES: N1(c2c(CCc3c1cccc3)cc(cc2)O)CCCCl
• Canonical SMILES: ClCCCN1c2ccc(cc2CCc2c1cccc2)O
• InChI: InChI=1S/C17H18ClNO/c18-10-3-11-19-16-5-2-1-4-13(16)6-7-14-12-15(20)8-9-17(14)19/h1-2,4-5,8-9,12,20H,3,6-7,10-11H2
• InChIKey: TWCKEJUUFQONEN-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-hexaen-6-ol
• IUPAC Traditional name: 2-(3-chloropropyl)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol
• Synonyms: 5-(3-Chloropropyl)-10,11-dihydro-2-hydroxy-5H-dibenz[b,f]azepine

Database IDs

• CAS Number: 1159977-21-5
• PubChem SID: 162258741
• PubChem CID: 46781000

CALCULATED PROPERTIES

• Acid pKa: 10.5082035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.619984
• LogD (pH = 7.4): 4.620501
• Log P: 4.6208487
• Molar Refractivity: 83.9107 cm^3
• Polarizability: 31.798887 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol

DETAILS

Toronto Research Chemicals - C379740

Intermediate in the preparation of Imipramine derivatives