ethyl 4-(3-hydroxyphenyl)piperazine-1-carboxylate

• ChemBase ID: 51232
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: N1(C(=O)OCC)CCN(c2cc(O)ccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1cccc(c1)O
• InChI: InChI=1S/C13H18N2O3/c1-2-18-13(17)15-8-6-14(7-9-15)11-4-3-5-12(16)10-11/h3-5,10,16H,2,6-9H2,1H3
• InChIKey: VCCQRYRZTDOTEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-hydroxyphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(3-hydroxyphenyl)piperazine-1-carboxylate
• Synonyms: 1-(3-Hydroxyphenyl)-4-ethoxycarbonyl-piperazine

Database IDs

• CAS Number: 67915-01-9
• MDL Number: MFCD16090025
• PubChem SID: 162055995
• PubChem CID: 12854851

CALCULATED PROPERTIES

• Acid pKa: 9.769021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8274549
• LogD (pH = 7.4): 1.8259901
• Log P: 1.8278373
• Molar Refractivity: 69.161 cm^3
• Polarizability: 26.15519 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%