2-[methyl(pyrazin-2-yl)amino]acetic acid

• ChemBase ID: 256697
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: N(c1nccnc1)(CC(=O)O)C
• Canonical SMILES: CN(c1cnccn1)CC(=O)O
• InChI: InChI=1S/C7H9N3O2/c1-10(5-7(11)12)6-4-8-2-3-9-6/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: VZNAOBLPDLLSLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyrazin-2-yl)amino]acetic acid
• IUPAC Traditional name: [methyl(pyrazin-2-yl)amino]acetic acid
• Synonyms: [methyl(pyrazin-2-yl)amino]acetic acid

Database IDs

• MDL Number: MFCD09728501
• PubChem SID: 164312607
• PubChem CID: 16781801

CALCULATED PROPERTIES

• Acid pKa: 3.3613865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4232213
• LogD (pH = 7.4): -3.6981301
• Log P: -0.47616777
• Molar Refractivity: 42.5709 cm^3
• Polarizability: 15.791424 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): -0.044

Product Information

• Purity: 95%