1-methoxy-3-methyl-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

• ChemBase ID: 282092
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C12(C(C1CCN(C2)C)C(=O)O)OC
• Canonical SMILES: COC12CN(C)CCC2C1C(=O)O
• InChI: InChI=1S/C9H15NO3/c1-10-4-3-6-7(8(11)12)9(6,5-10)13-2/h6-7H,3-5H2,1-2H3,(H,11,12)
• InChIKey: DFJHSTIEMBTWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-3-methyl-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
• IUPAC Traditional name: 1-methoxy-3-methyl-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
• Synonyms: 1-methoxy-3-methyl-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

Database IDs

• MDL Number: MFCD16990747
• PubChem SID: 180667623
• PubChem CID: 50989287

CALCULATED PROPERTIES

• Acid pKa: 3.939969
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9354448
• LogD (pH = 7.4): -2.9332285
• Log P: -2.9289
• Molar Refractivity: 46.9583 cm^3
• Polarizability: 18.629583 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.669

Product Information

• Purity: 95%