2-{2-aminobicyclo[2.2.1]heptan-7-yl}acetic acid

• ChemBase ID: 248572
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: C1(C2C(CC1CC2)N)CC(=O)O
• Canonical SMILES: OC(=O)CC1C2CCC1C(C2)N
• InChI: InChI=1S/C9H15NO2/c10-8-3-5-1-2-6(8)7(5)4-9(11)12/h5-8H,1-4,10H2,(H,11,12)
• InChIKey: WYGVKCMTVYWSCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-aminobicyclo[2.2.1]heptan-7-yl}acetic acid
• IUPAC Traditional name: {2-aminobicyclo[2.2.1]heptan-7-yl}acetic acid
• Synonyms: 2-{2-aminobicyclo[2.2.1]heptan-7-yl}acetic acid

Database IDs

• PubChem SID: 164304482
• PubChem CID: 71758527

CALCULATED PROPERTIES

• Acid pKa: 4.4568844
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.964685
• LogD (pH = 7.4): -1.9344089
• Log P: -1.9348217
• Molar Refractivity: 44.365 cm^3
• Polarizability: 17.901073 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.526

Product Information

• Purity: null%