4-(4-methylpiperazin-1-yl)pentanoic acid

• ChemBase ID: 18865
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: N1(CCN(CC1)C)C(CCC(=O)O)C
• Canonical SMILES: CC(N1CCN(CC1)C)CCC(=O)O
• InChI: InChI=1S/C10H20N2O2/c1-9(3-4-10(13)14)12-7-5-11(2)6-8-12/h9H,3-8H2,1-2H3,(H,13,14)
• InChIKey: AULHAHRISZYSAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)pentanoic acid
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)pentanoic acid
• Synonyms: 4-(4-Methyl-piperazin-1-yl)-pentanoic acid; 4-(4-methyl-1-piperazinyl)pentanoic acid

Database IDs

• CAS Number: 889939-93-9
• MDL Number: MFCD08445788
• PubChem SID: 160982172
• PubChem CID: 18524005

CALCULATED PROPERTIES

• Acid pKa: 4.4253106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.297078
• LogD (pH = 7.4): -2.2737894
• Log P: -2.2708755
• Molar Refractivity: 55.996 cm^3
• Polarizability: 21.98793 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false