2-{8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetic acid hydrochloride

• ChemBase ID: 242615
• Molecular Formular: C10H18ClNO2
• Molecular Mass: 219.70842
• Monoisotopic Mass: 219.1026065
• SMILES: N1(C2CC(CC1CC2)CC(=O)O)C.Cl
• Canonical SMILES: CN1C2CCC1CC(C2)CC(=O)O.Cl
• InChI: InChI=1S/C10H17NO2.ClH/c1-11-8-2-3-9(11)5-7(4-8)6-10(12)13;/h7-9H,2-6H2,1H3,(H,12,13);1H
• InChIKey: SNTWNMQWPOMTGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetic acid hydrochloride
• IUPAC Traditional name: {8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetic acid hydrochloride
• Synonyms: 2-{8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetic acid hydrochloride

Database IDs

• MDL Number: MFCD22566072
• PubChem SID: 164298525
• PubChem CID: 71757053

CALCULATED PROPERTIES

• Acid pKa: 4.388997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7790868
• LogD (pH = 7.4): -1.7542331
• Log P: -1.7538264
• Molar Refractivity: 49.8265 cm^3
• Polarizability: 19.736694 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): -1.473

Product Information

• Purity: 95%