methyl 4-(piperazin-1-yl)butanoate

• ChemBase ID: 235473
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: N1(CCCC(=O)OC)CCNCC1
• Canonical SMILES: COC(=O)CCCN1CCNCC1
• InChI: InChI=1S/C9H18N2O2/c1-13-9(12)3-2-6-11-7-4-10-5-8-11/h10H,2-8H2,1H3
• InChIKey: KARQMLCFZRMBSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(piperazin-1-yl)butanoate
• IUPAC Traditional name: methyl 4-(piperazin-1-yl)butanoate
• Synonyms: methyl 4-(piperazin-1-yl)butanoate

Database IDs

• MDL Number: MFCD12168119
• PubChem SID: 164291383
• PubChem CID: 43377669

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3702571
• LogD (pH = 7.4): -2.0392883
• Log P: -0.19620758
• Molar Refractivity: 51.0516 cm^3
• Polarizability: 20.40019 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.326

Product Information

• Purity: 95%