8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-chloroacetate hydrochloride

• ChemBase ID: 11571
• Molecular Formular: C10H17Cl2NO2
• Molecular Mass: 254.15348
• Monoisotopic Mass: 253.06363415
• SMILES: C12CCC(N1C)CC(C2)OC(=O)CCl.Cl
• Canonical SMILES: ClCC(=O)OC1CC2CCC(C1)N2C.Cl
• InChI: InChI=1S/C10H16ClNO2.ClH/c1-12-7-2-3-8(12)5-9(4-7)14-10(13)6-11;/h7-9H,2-6H2,1H3;1H
• InChIKey: YAXQFZNASKOUCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-chloroacetate hydrochloride
• IUPAC Traditional name: 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-chloroacetate hydrochloride
• Synonyms: Chloro-acetic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester hydrochloride

Database IDs

• MDL Number: MFCD06800394
• PubChem SID: 160974878
• PubChem CID: 45074767

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.3393126
• LogD (pH = 7.4): -0.9649551
• Log P: 1.0120299
• Molar Refractivity: 54.4985 cm^3
• Polarizability: 21.848135 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false