(2R,3R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid

• ChemBase ID: 263257
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: [C@H]1(C2CC([C@H]1N)CC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C2CCC([C@H]1N)C2
• InChI: InChI=1S/C8H13NO2/c9-7-5-2-1-4(3-5)6(7)8(10)11/h4-7H,1-3,9H2,(H,10,11)/t4?,5?,6-,7-/m1/s1
• InChIKey: JSYLGUSANAWARQ-TVVDDFTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid
• IUPAC Traditional name: (2R,3R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid
• Synonyms: (2R,3R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid

Database IDs

• MDL Number: MFCD20441507
• PubChem SID: 164319167
• PubChem CID: 45792560

CALCULATED PROPERTIES

• Acid pKa: 3.9939551
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.977434
• LogD (pH = 7.4): -1.9667741
• Log P: -1.9668391
• Molar Refractivity: 39.6359 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

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): -1.466

Product Information

• Purity: 95%