1-(4-methylpiperazin-1-yl)cyclopentane-1-carboxylic acid dihydrobromide

• ChemBase ID: 284452
• Molecular Formular: C11H22Br2N2O2
• Molecular Mass: 374.11258
• Monoisotopic Mass: 372.00480195
• SMILES: N1(C2(C(=O)O)CCCC2)CCN(CC1)C.Br.Br
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)C(=O)O.Br.Br
• InChI: InChI=1S/C11H20N2O2.2BrH/c1-12-6-8-13(9-7-12)11(10(14)15)4-2-3-5-11;;/h2-9H2,1H3,(H,14,15);2*1H
• InChIKey: MHHIAQYATUZYLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpiperazin-1-yl)cyclopentane-1-carboxylic acid dihydrobromide
• IUPAC Traditional name: 1-(4-methylpiperazin-1-yl)cyclopentane-1-carboxylic acid dihydrobromide
• Synonyms: 1-(4-methylpiperazin-1-yl)cyclopentane-1-carboxylic acid dihydrobromide

Database IDs

• MDL Number: MFCD20502150
• PubChem SID: 180669983
• PubChem CID: 54595987

CALCULATED PROPERTIES

• Acid pKa: 1.6617885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6332022
• LogD (pH = 7.4): -1.6328716
• Log P: -1.6323435
• Molar Refractivity: 58.5758 cm^3
• Polarizability: 23.102808 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.967

Product Information

• Purity: 95%