N-{8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene}hydroxylamine hydrochloride

• ChemBase ID: 101043
• Molecular Formular: C8H15ClN2O
• Molecular Mass: 190.6705
• Monoisotopic Mass: 190.08729079
• SMILES: N1(C2C/C(=N/O)/CC1CC2)C.Cl
• Canonical SMILES: O/N=C/1\CC2CCC(C1)N2C.Cl
• InChI: InChI=1S/C8H14N2O.ClH/c1-10-7-2-3-8(10)5-6(4-7)9-11;/h7-8,11H,2-5H2,1H3;1H
• InChIKey: XEGNNKBCZMXBOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene}hydroxylamine hydrochloride
• IUPAC Traditional name: N-{8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene}hydroxylamine hydrochloride
• Synonyms: 8-methyl-8-azabicyclo[3.2.1]octan-3-one oxime hydrochloride

Database IDs

• CAS Number: 212079-30-6
• MDL Number: MFCD01073570
• PubChem SID: 162087550
• PubChem CID: 2737441

CALCULATED PROPERTIES

• Acid pKa: 11.518511
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.679125
• LogD (pH = 7.4): -1.4002553
• Log P: 0.7079442
• Molar Refractivity: 43.1666 cm^3
• Polarizability: 16.954247 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%