N-[(1E)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-ylidene]hydroxylamine

• ChemBase ID: 167127
• Molecular Formular: C16H13Cl2NO
• Molecular Mass: 306.18652
• Monoisotopic Mass: 305.0374194
• SMILES: C\1(=N\O)/c2c(C(CC1)c1ccc(c(c1)Cl)Cl)cccc2
• Canonical SMILES: O/N=C/1\CCC(c2c1cccc2)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H13Cl2NO/c17-14-7-5-10(9-15(14)18)11-6-8-16(19-20)13-4-2-1-3-12(11)13/h1-5,7,9,11,20H,6,8H2/b19-16+
• InChIKey: CGIUOCJZIYTDRG-KNTRCKAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1E)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(1E)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
• Synonyms: 4-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenone Oxime; 4-(3',4'-Dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one Oxime

Database IDs

• CAS Number: 152642-35-8
• PubChem SID: 162261260
• PubChem CID: 6305585

CALCULATED PROPERTIES

• Acid pKa: 7.731784
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9169693
• LogD (pH = 7.4): 4.7542863
• Log P: 4.919517
• Molar Refractivity: 82.4016 cm^3
• Polarizability: 31.6456 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Pale Yellow Solid
• Melting Point: 163°C

DETAILS

Toronto Research Chemicals - D435710

An intermediate in the synthesis of the drug metabolite for Sertraline.