7-(2-chloroacetyl)-8-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one

• ChemBase ID: 237939
• Molecular Formular: C13H14ClNO3
• Molecular Mass: 267.70816
• Monoisotopic Mass: 267.06622099
• SMILES: c1(c(cc2NC(=O)CCCc2c1)OC)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc2CCCC(=O)Nc2cc1OC
• InChI: InChI=1S/C13H14ClNO3/c1-18-12-6-10-8(3-2-4-13(17)15-10)5-9(12)11(16)7-14/h5-6H,2-4,7H2,1H3,(H,15,17)
• InChIKey: DUWUONQFCDIOQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-chloroacetyl)-8-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one
• IUPAC Traditional name: 7-(2-chloroacetyl)-8-methoxy-1,3,4,5-tetrahydro-1-benzazepin-2-one
• Synonyms: 7-(2-chloroacetyl)-8-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one

Database IDs

• MDL Number: MFCD22391950
• PubChem SID: 164293849
• PubChem CID: 71756047

CALCULATED PROPERTIES

• Acid pKa: 13.128313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8985076
• LogD (pH = 7.4): 1.8985068
• Log P: 1.8985076
• Molar Refractivity: 70.4061 cm^3
• Polarizability: 26.290487 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.79

Product Information

• Purity: 95%