tert-butyl 4-[4-(hydroxymethyl)pyridin-2-yl]piperazine-1-carboxylate

• ChemBase ID: 101326
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: C(=O)(N1CCN(c2nccc(c2)CO)CC1)OC(C)(C)C
• Canonical SMILES: OCc1ccnc(c1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H23N3O3/c1-15(2,3)21-14(20)18-8-6-17(7-9-18)13-10-12(11-19)4-5-16-13/h4-5,10,19H,6-9,11H2,1-3H3
• InChIKey: IIVNGRBJSABOQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[4-(hydroxymethyl)pyridin-2-yl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[4-(hydroxymethyl)pyridin-2-yl]piperazine-1-carboxylate
• Synonyms: tert-butyl 4-[4-(hydroxymethyl)pyrid-2-yl]piperazine-1-carboxylate

Database IDs

• CAS Number: 944450-80-0
• MDL Number: MFCD09966146
• PubChem SID: 162088523
• PubChem CID: 42555907

CALCULATED PROPERTIES

• Acid pKa: 14.898084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6656148
• LogD (pH = 7.4): 1.4070053
• Log P: 1.4379897
• Molar Refractivity: 81.2096 cm^3
• Polarizability: 30.7955 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%