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

• ChemBase ID: 256814
• Molecular Formular: C12H12ClNO2
• Molecular Mass: 237.68218
• Monoisotopic Mass: 237.05565631
• SMILES: N1c2c(cc(C(=O)CCl)cc2)CCCC1=O
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)CCCC(=O)N2
• InChI: InChI=1S/C12H12ClNO2/c13-7-11(15)9-4-5-10-8(6-9)2-1-3-12(16)14-10/h4-6H,1-3,7H2,(H,14,16)
• InChIKey: MAJXTRQJGGDABT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 154195-54-7
• MDL Number: MFCD10006177
• PubChem SID: 164312724
• PubChem CID: 18963749

CALCULATED PROPERTIES

• Acid pKa: 13.376113
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0561788
• LogD (pH = 7.4): 2.0561783
• Log P: 2.0561788
• Molar Refractivity: 63.9429 cm^3
• Polarizability: 23.743307 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.726

Product Information

• Purity: 95%