methyl 7-azabicyclo[2.2.1]heptane-1-carboxylate hydrochloride

• ChemBase ID: 281169
• Molecular Formular: C8H14ClNO2
• Molecular Mass: 191.65526
• Monoisotopic Mass: 191.07130637
• SMILES: C12(NC(CC2)CC1)C(=O)OC.Cl
• Canonical SMILES: COC(=O)C12CCC(N2)CC1.Cl
• InChI: InChI=1S/C8H13NO2.ClH/c1-11-7(10)8-4-2-6(9-8)3-5-8;/h6,9H,2-5H2,1H3;1H
• InChIKey: YZVQVEJBYHDRGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-azabicyclo[2.2.1]heptane-1-carboxylate hydrochloride
• IUPAC Traditional name: methyl 7-azabicyclo[2.2.1]heptane-1-carboxylate hydrochloride
• Synonyms: methyl 7-azabicyclo[2.2.1]heptane-1-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD13806419
• PubChem SID: 180666700
• PubChem CID: 43810933

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.144984
• LogD (pH = 7.4): 0.36170945
• Log P: 0.5902751
• Molar Refractivity: 40.0093 cm^3
• Polarizability: 16.31348 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.579

Product Information

• Purity: 95%