2-azabicyclo[2.2.1]heptane-3-carboxylic acid

• ChemBase ID: 50502
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: C1(NC2CC1CC2)C(=O)O
• Canonical SMILES: OC(=O)C1NC2CC1CC2
• InChI: InChI=1S/C7H11NO2/c9-7(10)6-4-1-2-5(3-4)8-6/h4-6,8H,1-3H2,(H,9,10)
• InChIKey: BMVVXSIHLQYXJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azabicyclo[2.2.1]heptane-3-carboxylic acid
• IUPAC Traditional name: 2-azabicyclo[2.2.1]heptane-3-carboxylic acid
• Synonyms: 2-Azabicyclo[2.2.1]heptane-3-carboxylic acid

Database IDs

• CAS Number: 88260-06-4
• MDL Number: MFCD07440107
• PubChem SID: 162055265
• PubChem CID: 13206023

CALCULATED PROPERTIES

• Acid pKa: 1.9004853
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1729324
• LogD (pH = 7.4): -2.172894
• Log P: -2.1728644
• Molar Refractivity: 35.0755 cm^3
• Polarizability: 14.237042 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false