2-azabicyclo[2.1.1]hexane-1,4-dicarboxylic acid hydrochloride

• ChemBase ID: 280314
• Molecular Formular: C7H10ClNO4
• Molecular Mass: 207.6116
• Monoisotopic Mass: 207.02983549
• SMILES: C12(CC(NC2)(C1)C(=O)O)C(=O)O.Cl
• Canonical SMILES: OC(=O)C12NCC(C1)(C2)C(=O)O.Cl
• InChI: InChI=1S/C7H9NO4.ClH/c9-4(10)6-1-7(2-6,5(11)12)8-3-6;/h8H,1-3H2,(H,9,10)(H,11,12);1H
• InChIKey: ANQJRLNERIZITJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azabicyclo[2.1.1]hexane-1,4-dicarboxylic acid hydrochloride
• IUPAC Traditional name: 2-azabicyclo[2.1.1]hexane-1,4-dicarboxylic acid hydrochloride
• Synonyms: 2-azabicyclo[2.1.1]hexane-1,4-dicarboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD13806396
• PubChem SID: 180665845
• PubChem CID: 43810841

CALCULATED PROPERTIES

• Acid pKa: 1.2737571
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.1610794
• LogD (pH = 7.4): -6.4452577
• Log P: -3.1084516
• Molar Refractivity: 36.8843 cm^3
• Polarizability: 14.914923 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.311

Product Information

• Purity: 95%
• Salt Data: HCl