6-aminobicyclo[3.1.1]heptane-3-carboxylic acid

• ChemBase ID: 277778
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: C12C(C(C1)CC(C(=O)O)C2)N
• Canonical SMILES: OC(=O)C1CC2CC(C1)C2N
• InChI: InChI=1S/C8H13NO2/c9-7-4-1-5(7)3-6(2-4)8(10)11/h4-7H,1-3,9H2,(H,10,11)
• InChIKey: IDMDTRWZYANLBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-aminobicyclo[3.1.1]heptane-3-carboxylic acid
• IUPAC Traditional name: 6-aminobicyclo[3.1.1]heptane-3-carboxylic acid
• Synonyms: 6-aminobicyclo[3.1.1]heptane-3-carboxylic acid

Database IDs

• MDL Number: MFCD19686523
• PubChem SID: 164333688
• PubChem CID: 54594748

CALCULATED PROPERTIES

• Acid pKa: 4.3330154
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.067918
• LogD (pH = 7.4): -2.0451071
• Log P: -2.04527
• Molar Refractivity: 39.7129 cm^3
• Polarizability: 16.067627 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.145

Product Information

• Purity: 95%