8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-ol hydrochloride

• ChemBase ID: 289484
• Molecular Formular: C8H14ClNO
• Molecular Mass: 175.65586
• Monoisotopic Mass: 175.07639175
• SMILES: OC1CC2N(C)C(C=C2)C1.Cl
• Canonical SMILES: OC1CC2C=CC(C1)N2C.Cl
• InChI: InChI=1S/C8H13NO.ClH/c1-9-6-2-3-7(9)5-8(10)4-6;/h2-3,6-8,10H,4-5H2,1H3;1H
• InChIKey: KQXIXVUWSVWODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-ol hydrochloride
• IUPAC Traditional name: 8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-ol hydrochloride
• Synonyms: 8-Methyl-8-azabicyclo[3.2.1]oct-6-en-3-ol hydrochloride

Database IDs

• CAS Number: 99709-24-7
• PubChem SID: 180675015
• PubChem CID: 10419695

CALCULATED PROPERTIES

• Acid pKa: 15.139046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1652706
• LogD (pH = 7.4): -1.5289258
• Log P: -0.016546072
• Molar Refractivity: 41.4024 cm^3
• Polarizability: 15.910935 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%