3-(3-chloropropyl)-7,8-dimethoxy-2,3-dihydro-1H-3-benzazepin-2-one

• ChemBase ID: 287989
• Molecular Formular: C15H18ClNO3
• Molecular Mass: 295.76132
• Monoisotopic Mass: 295.09752112
• SMILES: O=C1N(CCCCl)C=Cc2cc(OC)c(OC)cc2C1
• Canonical SMILES: ClCCCN1C=Cc2c(CC1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C15H18ClNO3/c1-19-13-8-11-4-7-17(6-3-5-16)15(18)10-12(11)9-14(13)20-2/h4,7-9H,3,5-6,10H2,1-2H3
• InChIKey: ODEZTTCXWTUAJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloropropyl)-7,8-dimethoxy-2,3-dihydro-1H-3-benzazepin-2-one
• IUPAC Traditional name: 3-(3-chloropropyl)-7,8-dimethoxy-1H-3-benzazepin-2-one
• Synonyms: 3-(3-Chloropropyl)-1,3-dihydro-7,8-dimethoxy-2H-3-benzazepin-2-one

Database IDs

• CAS Number: 85175-59-3
• PubChem SID: 180673520
• PubChem CID: 13092503

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7950783
• LogD (pH = 7.4): 1.7950783
• Log P: 1.7950783
• Molar Refractivity: 79.519 cm^3
• Polarizability: 30.401354 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%