2-[(3Z)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid hydrochloride

• ChemBase ID: 244707
• Molecular Formular: C10H16ClNO2
• Molecular Mass: 217.69254
• Monoisotopic Mass: 217.08695644
• SMILES: N1(C2C/C(=C/C(=O)O)/CC1CC2)C.Cl
• Canonical SMILES: CN1C2CCC1C/C(=C\C(=O)O)/C2.Cl
• InChI: InChI=1S/C10H15NO2.ClH/c1-11-8-2-3-9(11)5-7(4-8)6-10(12)13;/h6,8-9H,2-5H2,1H3,(H,12,13);1H
• InChIKey: DAPCPIZJTRLWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3Z)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid hydrochloride
• IUPAC Traditional name: [(3Z)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid hydrochloride
• Synonyms: 2-[(3E)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD22741235
• PubChem SID: 164300617
• PubChem CID: 71757571

CALCULATED PROPERTIES

• Acid pKa: 4.456863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8277636
• LogD (pH = 7.4): -1.799899
• Log P: -1.7988214
• Molar Refractivity: 50.6532 cm^3
• Polarizability: 19.491983 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.457

Product Information

• Purity: 95%