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

• ChemBase ID: 276196
• Molecular Formular: C8H14ClNO2
• Molecular Mass: 191.65526
• Monoisotopic Mass: 191.07130637
• SMILES: C1(C2CC(C1N)CC2)C(=O)O.Cl
• Canonical SMILES: OC(=O)C1C2CCC(C1N)C2.Cl
• InChI: InChI=1S/C8H13NO2.ClH/c9-7-5-2-1-4(3-5)6(7)8(10)11;/h4-7H,1-3,9H2,(H,10,11);1H
• InChIKey: GVGHCTZKPYWADE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminobicyclo[2.2.1]heptane-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-aminobicyclo[2.2.1]heptane-2-carboxylic acid hydrochloride
• Synonyms: 3-aminobicyclo[2.2.1]heptane-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD19382072
• PubChem SID: 164332106
• PubChem CID: 16211127

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

• Hydrophobicity(logP): -1.466

Product Information

• Purity: 95%