methyl 3-(piperazin-1-yl)propanoate

• ChemBase ID: 307811
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: N1(CCC(=O)OC)CCNCC1
• Canonical SMILES: COC(=O)CCN1CCNCC1
• InChI: InChI=1S/C8H16N2O2/c1-12-8(11)2-5-10-6-3-9-4-7-10/h9H,2-7H2,1H3
• InChIKey: BVNFBHOJDPAZAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 43032-40-2
• MDL Number: MFCD09035420

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6862476
• LogD (pH = 7.4): -2.3477569
• Log P: -0.4848688
• Molar Refractivity: 46.2966 cm^3
• Polarizability: 18.562765 Å^3
• Polar Surface Area: 41.57 Å^2