methyl 2-azabicyclo[2.2.1]heptane-3-carboxylate hydrochloride

• ChemBase ID: 50504
• Molecular Formular: C8H14ClNO2
• Molecular Mass: 191.65526
• Monoisotopic Mass: 191.07130637
• SMILES: C1(NC2CC1CC2)C(=O)OC.Cl
• Canonical SMILES: COC(=O)C1NC2CC1CC2.Cl
• InChI: InChI=1S/C8H13NO2.ClH/c1-11-8(10)7-5-2-3-6(4-5)9-7;/h5-7,9H,2-4H2,1H3;1H
• InChIKey: JJOUMXOQDPCHEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-azabicyclo[2.2.1]heptane-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 2-azabicyclo[2.2.1]heptane-3-carboxylate hydrochloride
• Synonyms: Methyl 2-azabicyclo[2.2.1]heptane-3-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD16631258
• PubChem SID: 162055267
• PubChem CID: 20487957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.465252
• LogD (pH = 7.4): 0.13103269
• Log P: 0.4445283
• Molar Refractivity: 39.8446 cm^3
• Polarizability: 16.31348 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false