2-aminobicyclo[2.2.1]heptane-2-carboxylic acid

• ChemBase ID: 104107
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: NC1(CC2CCC1C2)C(=O)O
• Canonical SMILES: OC(=O)C1(N)CC2CC1CC2
• InChI: InChI=1S/C8H13NO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h5-6H,1-4,9H2,(H,10,11)
• InChIKey: MPUVBVXDFRDIPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminobicyclo[2.2.1]heptane-2-carboxylic acid
• IUPAC Traditional name: 2-aminobicyclo[2.2.1]heptane-2-carboxylic acid
• Synonyms: BCH; 2-AMINO-2-NORBORNANE-CARBOXYLIC ACID

Database IDs

• CAS Number: 20448-79-7
• PubChem SID: 162090767
• PubChem CID: 115288

CALCULATED PROPERTIES

• Acid pKa: 2.4144506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6390163
• LogD (pH = 7.4): -1.6400741
• Log P: -1.6388512
• Molar Refractivity: 39.6744 cm^3
• Polarizability: 16.067627 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02154758

(BCH) A mixture of exo- and endo- isomers. Prepared by the method of Christensen, H.N., et al., J. Biol. Chem., 244: 1510, (1969).