3-azabicyclo[3.1.1]heptane-6-carboxylic acid hydrochloride

• ChemBase ID: 281956
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: C12C(C(C1)CNC2)C(=O)O.Cl
• Canonical SMILES: OC(=O)C1C2CNCC1C2.Cl
• InChI: InChI=1S/C7H11NO2.ClH/c9-7(10)6-4-1-5(6)3-8-2-4;/h4-6,8H,1-3H2,(H,9,10);1H
• InChIKey: DTSINJOVEHJXAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azabicyclo[3.1.1]heptane-6-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-azabicyclo[3.1.1]heptane-6-carboxylic acid hydrochloride
• Synonyms: 3-azabicyclo[3.1.1]heptane-6-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD19442704
• PubChem SID: 180667487
• PubChem CID: 47003617

CALCULATED PROPERTIES

• Acid pKa: 4.1612425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7856042
• LogD (pH = 7.4): -2.770205
• Log P: -2.7702177
• Molar Refractivity: 35.6153 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): -2.245

Product Information

• Purity: 95%