7-azabicyclo[2.2.1]heptane-1-carboxylic acid hydrochloride

• ChemBase ID: 257361
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: C12(NC(CC2)CC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)C12CCC(N2)CC1.Cl
• InChI: InChI=1S/C7H11NO2.ClH/c9-6(10)7-3-1-5(8-7)2-4-7;/h5,8H,1-4H2,(H,9,10);1H
• InChIKey: VOWCROKHJCWGCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444725
• PubChem SID: 164313271
• PubChem CID: 20850000

CALCULATED PROPERTIES

• Acid pKa: 1.8618523
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.027173
• LogD (pH = 7.4): -2.0271692
• Log P: -2.0271184
• Molar Refractivity: 35.2402 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

• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%
• Salt Data: HCl