methyl 3-(3-methylpiperazin-1-yl)propanoate

• ChemBase ID: 246942
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: N1(CCC(=O)OC)CC(NCC1)C
• Canonical SMILES: COC(=O)CCN1CCNC(C1)C
• InChI: InChI=1S/C9H18N2O2/c1-8-7-11(6-4-10-8)5-3-9(12)13-2/h8,10H,3-7H2,1-2H3
• InChIKey: OXAZYWKNAZSLMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-methylpiperazin-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(3-methylpiperazin-1-yl)propanoate
• Synonyms: methyl 3-(3-methylpiperazin-1-yl)propanoate

Database IDs

• MDL Number: MFCD21232934
• PubChem SID: 164302852
• PubChem CID: 65449770

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3457549
• LogD (pH = 7.4): -2.0454223
• Log P: -0.068293765
• Molar Refractivity: 50.7154 cm^3
• Polarizability: 20.40019 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.608

Product Information

• Purity: 95%