5-{[(tert-butoxy)carbonyl]amino}pyrazine-2-carboxylic acid

• ChemBase ID: 118524
• Molecular Formular: C10H13N3O4
• Molecular Mass: 239.22792
• Monoisotopic Mass: 239.09060591
• SMILES: C(=O)(Nc1ncc(nc1)C(=O)O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1ncc(nc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C10H13N3O4/c1-10(2,3)17-9(16)13-7-5-11-6(4-12-7)8(14)15/h4-5H,1-3H3,(H,14,15)(H,12,13,16)
• InChIKey: MOLNWRVQKCBISZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(tert-butoxy)carbonyl]amino}pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-[(tert-butoxycarbonyl)amino]pyrazine-2-carboxylic acid
• Synonyms: 5-[(tert-butoxycarbonyl)amino]pyrazine-2-carboxylic acid; 5-BOC-AMINO-PYRAZINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 891782-63-1
• MDL Number: MFCD08437666
• PubChem SID: 162102612
• PubChem CID: 52903804

CALCULATED PROPERTIES

• Acid pKa: 3.499608
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9055122
• LogD (pH = 7.4): -2.2888174
• Log P: 1.0867529
• Molar Refractivity: 59.2341 cm^3
• Polarizability: 22.126999 Å^3
• Polar Surface Area: 101.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.46553

Product Information

• Purity: 95%; 98%