ethyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate

• ChemBase ID: 51231
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: N1(C(=O)OCC)CCN(c2c(O)cccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1ccccc1O
• InChI: InChI=1S/C13H18N2O3/c1-2-18-13(17)15-9-7-14(8-10-15)11-5-3-4-6-12(11)16/h3-6,16H,2,7-10H2,1H3
• InChIKey: OGBSXIAMRFKRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
• Synonyms: 1-(2-Hydroxyphenyl)-4-ethoxycarbonyl-piperazine

Database IDs

• CAS Number: 67915-00-8
• MDL Number: MFCD04612729
• PubChem SID: 162055994
• PubChem CID: 2460961

CALCULATED PROPERTIES

• Acid pKa: 10.198185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8275375
• LogD (pH = 7.4): 1.8271456
• Log P: 1.8278373
• Molar Refractivity: 69.161 cm^3
• Polarizability: 26.156116 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%