2,2-dimethyl-3-(4-methylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 36240
• Molecular Formular: C12H20N2O3
• Molecular Mass: 240.2988
• Monoisotopic Mass: 240.14739251
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCN(CC1)C)(C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1C(C1(C)C)C(=O)O
• InChI: InChI=1S/C12H20N2O3/c1-12(2)8(9(12)11(16)17)10(15)14-6-4-13(3)5-7-14/h8-9H,4-7H2,1-3H3,(H,16,17)
• InChIKey: GLHLANDNHFLRCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-(4-methylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2,2-dimethyl-3-(4-methylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid
• Synonyms: 2,2-Dimethyl-3-[(4-methylpiperazin-1-yl)carbonyl]-cyclopropanecarboxylic acid; 2,2-dimethyl-3-(4-methylpiperazine-1-carbonyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 1142214-55-8
• MDL Number: MFCD12027529
• PubChem SID: 160999547
• PubChem CID: 25219915

CALCULATED PROPERTIES

• Acid pKa: 4.2405066
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5919933
• LogD (pH = 7.4): -3.0634685
• Log P: -2.6070771
• Molar Refractivity: 62.9722 cm^3
• Polarizability: 24.665415 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false