7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid hydrochloride

• ChemBase ID: 280341
• Molecular Formular: C8H12ClNO4
• Molecular Mass: 221.63818
• Monoisotopic Mass: 221.04548555
• SMILES: N1C2(C(=O)O)CCC1(C(=O)O)CC2.Cl
• Canonical SMILES: OC(=O)C12CCC(N2)(CC1)C(=O)O.Cl
• InChI: InChI=1S/C8H11NO4.ClH/c10-5(11)7-1-2-8(9-7,4-3-7)6(12)13;/h9H,1-4H2,(H,10,11)(H,12,13);1H
• InChIKey: QLNSDTKJSNOJJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid hydrochloride
• IUPAC Traditional name: 7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid hydrochloride
• Synonyms: 7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD13806404
• PubChem SID: 180665872
• PubChem CID: 43810853

CALCULATED PROPERTIES

• Acid pKa: 2.352928
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.7083197
• LogD (pH = 7.4): -5.789622
• Log P: -2.6154284
• Molar Refractivity: 41.3646 cm^3
• Polarizability: 16.72237 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.1

Product Information

• Purity: 95%
• Salt Data: HCl