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

• ChemBase ID: 281955
• Molecular Formular: C14H18ClNO2
• Molecular Mass: 267.75122
• Monoisotopic Mass: 267.1026065
• SMILES: N1(CC2C(C(C2)C1)C(=O)O)Cc1ccccc1.Cl
• Canonical SMILES: OC(=O)C1C2CC1CN(C2)Cc1ccccc1.Cl
• InChI: InChI=1S/C14H17NO2.ClH/c16-14(17)13-11-6-12(13)9-15(8-11)7-10-4-2-1-3-5-10;/h1-5,11-13H,6-9H2,(H,16,17);1H
• InChIKey: WUVVZLFGLVPILN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19442703
• PubChem SID: 180667486
• PubChem CID: 47003615

CALCULATED PROPERTIES

• Acid pKa: 4.1793327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9316663
• LogD (pH = 7.4): -0.9298428
• Log P: -0.92068034
• Molar Refractivity: 65.5226 cm^3
• Polarizability: 25.635239 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 0.052

Product Information

• Purity: 95%