(4S)-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid dihydrochloride

• ChemBase ID: 239239
• Molecular Formular: C6H12Cl2N2O2
• Molecular Mass: 215.07768
• Monoisotopic Mass: 214.02758299
• SMILES: C12(NC[C@H](C1)NC2)C(=O)O.Cl.Cl
• Canonical SMILES: OC(=O)C12CN[C@@H](C2)CN1.Cl.Cl
• InChI: InChI=1S/C6H10N2O2.2ClH/c9-5(10)6-1-4(2-8-6)7-3-6;;/h4,7-8H,1-3H2,(H,9,10);2*1H/t4-,6?;;/m0../s1
• InChIKey: IVCFPOOFOSVPDO-BSIKQIJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid dihydrochloride
• IUPAC Traditional name: (4S)-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid dihydrochloride
• Synonyms: (4S)-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD22378698
• PubChem SID: 164295149
• PubChem CID: 71756354

CALCULATED PROPERTIES

• Acid pKa: 1.0939667
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.678118
• LogD (pH = 7.4): -3.4901729
• Log P: -3.491337
• Molar Refractivity: 33.81 cm^3
• Polarizability: 13.939109 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.19

Product Information

• Purity: 95%