N-[(6E)-5,6,7,8-tetrahydroquinolin-6-ylidene]hydroxylamine

• ChemBase ID: 280932
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c12c(nccc2)CC/C(=N\O)/C1
• Canonical SMILES: O/N=C/1\CCc2c(C1)cccn2
• InChI: InChI=1S/C9H10N2O/c12-11-8-3-4-9-7(6-8)2-1-5-10-9/h1-2,5,12H,3-4,6H2/b11-8+
• InChIKey: ZQCITWOMUIBVTA-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6E)-5,6,7,8-tetrahydroquinolin-6-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(6E)-7,8-dihydro-5H-quinolin-6-ylidene]hydroxylamine
• Synonyms: 7,8-dihydroquinolin-6(5H)-one oxime

Database IDs

• MDL Number: MFCD11099668
• PubChem SID: 180666463
• PubChem CID: 43810925

CALCULATED PROPERTIES

• Acid pKa: 10.519906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6906293
• LogD (pH = 7.4): 0.90790445
• Log P: 0.9120056
• Molar Refractivity: 45.4226 cm^3
• Polarizability: 17.405544 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.558

Product Information

• Purity: 95%