1-(dimethylamino)cyclobutane-1-carboxylic acid hydrochloride

• ChemBase ID: 239009
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C1(C(=O)O)(N(C)C)CCC1.Cl
• Canonical SMILES: CN(C1(CCC1)C(=O)O)C.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-8(2)7(6(9)10)4-3-5-7;/h3-5H2,1-2H3,(H,9,10);1H
• InChIKey: AHYIFZTULHWXSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethylamino)cyclobutane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(dimethylamino)cyclobutane-1-carboxylic acid hydrochloride
• Synonyms: 1-(dimethylamino)cyclobutane-1-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22378666
• PubChem SID: 164294919
• PubChem CID: 71756307

CALCULATED PROPERTIES

• Acid pKa: 1.83333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9239974
• LogD (pH = 7.4): -1.9245343
• Log P: -1.9239612
• Molar Refractivity: 37.9247 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.791

Product Information

• Purity: 95%