6-aminobicyclo[3.1.1]heptane-3,6-dicarboxylic acid

• ChemBase ID: 277780
• Molecular Formular: C9H13NO4
• Molecular Mass: 199.20382
• Monoisotopic Mass: 199.0844579
• SMILES: C1(C2CC1CC(C(=O)O)C2)(C(=O)O)N
• Canonical SMILES: OC(=O)C1CC2CC(C1)C2(N)C(=O)O
• InChI: InChI=1S/C9H13NO4/c10-9(8(13)14)5-1-4(7(11)12)2-6(9)3-5/h4-6H,1-3,10H2,(H,11,12)(H,13,14)
• InChIKey: FYXVIFJZBHYWCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686525
• PubChem SID: 164333690
• PubChem CID: 54594750

CALCULATED PROPERTIES

• Acid pKa: 1.9329463
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.577136
• LogD (pH = 7.4): -5.3143163
• Log P: -2.387855
• Molar Refractivity: 45.8373 cm^3
• Polarizability: 18.535795 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.457

Product Information

• Purity: 95%