tert-butyl N-[5-(hydroxymethyl)pyrazin-2-yl]carbamate

• ChemBase ID: 80387
• Molecular Formular: C10H15N3O3
• Molecular Mass: 225.2444
• Monoisotopic Mass: 225.11134136
• SMILES: n1c(cnc(c1)CO)NC(=O)OC(C)(C)C
• Canonical SMILES: OCc1ncc(nc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H15N3O3/c1-10(2,3)16-9(15)13-8-5-11-7(6-14)4-12-8/h4-5,14H,6H2,1-3H3,(H,12,13,15)
• InChIKey: VLZKMTFRXYTMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-(hydroxymethyl)pyrazin-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[5-(hydroxymethyl)pyrazin-2-yl]carbamate
• Synonyms: tert-Butyl [5-(hydroxymethyl)pyrazin-2-yl]carbamate; 2-Amino-5-(hydroxymethyl)pyrazine, N-BOC protected

Database IDs

• MDL Number: MFCD09952117
• PubChem SID: 162067507
• PubChem CID: 44118841

CALCULATED PROPERTIES

• Acid pKa: 12.541623
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3574413
• LogD (pH = 7.4): 0.35743877
• Log P: 0.35744175
• Molar Refractivity: 58.6436 cm^3
• Polarizability: 22.163532 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant