prop-2-en-1-yl 3-(hydroxymethyl)piperazine-1-carboxylate

• ChemBase ID: 811911
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C1C(NCCN1C(=O)OCC=C)CO
• Canonical SMILES: C=CCOC(=O)N1CCNC(C1)CO
• InChI: InChI=1S/C9H16N2O3/c1-2-5-14-9(13)11-4-3-10-8(6-11)7-12/h2,8,10,12H,1,3-7H2
• InChIKey: HHSYREYRVGJSRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 3-(hydroxymethyl)piperazine-1-carboxylate
• IUPAC Traditional name: prop-2-en-1-yl 3-(hydroxymethyl)piperazine-1-carboxylate
• Synonyms: 3-HYDROXYMETHYL-PIPERAZINE-1-CARBOXYLIC ACID ALLYL ESTER

Database IDs

• CAS Number: 885275-39-8

CALCULATED PROPERTIES

• Acid pKa: 15.078465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1772356
• LogD (pH = 7.4): -0.64643914
• Log P: -0.39865854
• Molar Refractivity: 51.7635 cm^3
• Polarizability: 20.424122 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%