tert-butyl 3-(hydroxymethyl)piperazine-1-carboxylate

• ChemBase ID: 68012
• Molecular Formular: C10H20N2O3
• Molecular Mass: 216.2774
• Monoisotopic Mass: 216.14739251
• SMILES: N1(CC(NCC1)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OCC1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O3/c1-10(2,3)15-9(14)12-5-4-11-8(6-12)7-13/h8,11,13H,4-7H2,1-3H3
• InChIKey: NSILYQWHARROMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(hydroxymethyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(hydroxymethyl)piperazine-1-carboxylate
• Synonyms: 1-Boc-(3-Hydroxymethyl)piperazine; tert-Butyl 3-(hydroxymethyl)piperazine-1-carboxylate; 1-(tert-Butoxycarbonyl)-3-(hydroxymethyl)piperazine; 3-(Hydroxymethyl)piperazine, N1-BOC protected; 3-Hydroxymethyl-piperazine-1-carboxylic acid tert-butyl ester; tert-butyl 3-(hydroxymethyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 301673-16-5
• MDL Number: MFCD04115304
• PubChem SID: 162033744
• PubChem CID: 22386508

CALCULATED PROPERTIES

• Acid pKa: 15.078465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8545258
• LogD (pH = 7.4): -0.32372928
• Log P: -0.075948715
• Molar Refractivity: 56.4064 cm^3
• Polarizability: 22.50289 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.881

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%