(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylic acid hydrochloride

• ChemBase ID: 806767
• Molecular Formular: C8H12ClNO2
• Molecular Mass: 189.63938
• Monoisotopic Mass: 189.05565631
• SMILES: Cl.[C@H]12C[C@H]([C@@H]([C@@H]1C(=O)O)N)C=C2
• Canonical SMILES: OC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]1N)C2.Cl
• InChI: InChI=1S/C8H11NO2.ClH/c9-7-5-2-1-4(3-5)6(7)8(10)11;/h1-2,4-7H,3,9H2,(H,10,11);1H/t4-,5+,6+,7-;/m0./s1
• InChIKey: JZBHUJIMERBHKY-MBWJBUSCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3S,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (1R,2R,3S,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylic acid hydrochloride
• Synonyms: (1R,2R,3S,4S)-(-)-3-AMINOBICYCLO[2.2.1]HEPT-5-ENE-2-CARBOXYLIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 677757-34-5

CALCULATED PROPERTIES

• Acid pKa: 3.9155304
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3375604
• LogD (pH = 7.4): -2.328707
• Log P: -2.328717
• Molar Refractivity: 40.7525 cm^3
• Polarizability: 15.820687 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%