(1S,4R)-2-azabicyclo[2.2.1]heptane-1-carboxylic acid hydrochloride

• ChemBase ID: 279659
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: [C@]12(NC[C@@H](C1)CC2)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@@]12CC[C@H](C2)CN1.Cl
• InChI: InChI=1S/C7H11NO2.ClH/c9-6(10)7-2-1-5(3-7)4-8-7;/h5,8H,1-4H2,(H,9,10);1H/t5?,7-;/m0./s1
• InChIKey: TZJVXDMBAOKAAQ-CRSWKAPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R)-2-azabicyclo[2.2.1]heptane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: (1S,4R)-2-azabicyclo[2.2.1]heptane-1-carboxylic acid hydrochloride
• Synonyms: (1S,4R)-2-azabicyclo[2.2.1]heptane-1-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD08457564
• PubChem SID: 164335569
• PubChem CID: 20850001

CALCULATED PROPERTIES

• Acid pKa: 1.8694403
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1567369
• LogD (pH = 7.4): -2.1567037
• Log P: -2.1566746
• Molar Refractivity: 35.37 cm^3
• Polarizability: 14.237042 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 0.294

Product Information

• Purity: 95%
• Salt Data: HCl