N-[(1Z)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]hydroxylamine

• ChemBase ID: 261988
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c12c(cc(cc2)OC)CCC/C/1=N/O
• Canonical SMILES: O/N=C\1/CCCc2c1ccc(c2)OC
• InChI: InChI=1S/C11H13NO2/c1-14-9-5-6-10-8(7-9)3-2-4-11(10)12-13/h5-7,13H,2-4H2,1H3/b12-11-
• InChIKey: QEPLWBMPKVIAOH-QXMHVHEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1Z)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(1Z)-6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
• Synonyms: 6-methoxy-1,2,3,4-tetrahydronaphthalene-1-hydroxylamine

Database IDs

• MDL Number: MFCD00795966
• PubChem SID: 164317898
• PubChem CID: 6536303

CALCULATED PROPERTIES

• Acid pKa: 8.888411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.132214
• LogD (pH = 7.4): 2.1191049
• Log P: 2.1329331
• Molar Refractivity: 54.6116 cm^3
• Polarizability: 20.80853 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.854

Product Information

• Purity: 95%