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

• ChemBase ID: 255753
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: c1(N(CC(=O)O)C)ncccn1
• Canonical SMILES: CN(c1ncccn1)CC(=O)O
• InChI: InChI=1S/C7H9N3O2/c1-10(5-6(11)12)7-8-3-2-4-9-7/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: KYMSITOOUYJCSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09733226
• PubChem SID: 164311663
• PubChem CID: 16786468

CALCULATED PROPERTIES

• Acid pKa: 2.642975
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7694547
• LogD (pH = 7.4): -3.0855267
• Log P: -0.35736805
• Molar Refractivity: 43.1815 cm^3
• Polarizability: 15.794534 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.044

Product Information

• Purity: 95%