8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

• ChemBase ID: 279286
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: C1(C2C(C1N)CCCO2)(C)C
• Canonical SMILES: NC1C2CCCOC2C1(C)C
• InChI: InChI=1S/C9H17NO/c1-9(2)7(10)6-4-3-5-11-8(6)9/h6-8H,3-5,10H2,1-2H3
• InChIKey: HAFAIAKOQFPEKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
• IUPAC Traditional name: 8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
• Synonyms: 8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

Database IDs

• MDL Number: MFCD20233642
• PubChem SID: 164335196
• PubChem CID: 54595224

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1960878
• LogD (pH = 7.4): -1.5494634
• Log P: 0.8175288
• Molar Refractivity: 44.1096 cm^3
• Polarizability: 18.067194 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.813

Product Information

• Purity: 95%