8-aminobicyclo[3.2.1]octane-3-carboxylic acid

• ChemBase ID: 277775
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: C1(C(=O)O)CC2C(C(C1)CC2)N
• Canonical SMILES: OC(=O)C1CC2CCC(C1)C2N
• InChI: InChI=1S/C9H15NO2/c10-8-5-1-2-6(8)4-7(3-5)9(11)12/h5-8H,1-4,10H2,(H,11,12)
• InChIKey: DJEQLHGDLSGBEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-aminobicyclo[3.2.1]octane-3-carboxylic acid
• IUPAC Traditional name: 8-aminobicyclo[3.2.1]octane-3-carboxylic acid
• Synonyms: 8-aminobicyclo[3.2.1]octane-3-carboxylic acid

Database IDs

• MDL Number: MFCD19686520
• PubChem SID: 164333685
• PubChem CID: 17986079

CALCULATED PROPERTIES

• Acid pKa: 4.41122
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.627822
• LogD (pH = 7.4): -1.6004165
• Log P: -1.6007961
• Molar Refractivity: 44.3139 cm^3
• Polarizability: 17.901073 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.586

Product Information

• Purity: 95%