N-[(1E)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]hydroxylamine

• ChemBase ID: 173167
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c1(ccc2c(c1)/C(=N/O)/CCC2)OC
• Canonical SMILES: O/N=C/1\CCCc2c1cc(OC)cc2
• InChI: InChI=1S/C11H13NO2/c1-14-9-6-5-8-3-2-4-11(12-13)10(8)7-9/h5-7,13H,2-4H2,1H3/b12-11+
• InChIKey: HRTUAOKEKZVEPG-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1E)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(1E)-7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
• Synonyms: 3,4-Dihydro-7-methoxy-1(2H)-naphthalenone Oxime; 3,4-Dihydro-7-methoxy-2H-1-naphthalenoxime; 7-Methoxy-1-tetralone Oxime

Database IDs

• CAS Number: 20175-97-7
• PubChem SID: 164229077
• PubChem CID: 13479859

CALCULATED PROPERTIES

• Acid pKa: 8.356858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.131986
• LogD (pH = 7.4): 2.0876336
• Log P: 2.1329331
• Molar Refractivity: 54.6116 cm^3
• Polarizability: 20.808535 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; DMSO
• Apperance: Brown Solid