2-[(5-cyanopyridin-2-yl)(methyl)amino]acetic acid

• ChemBase ID: 261935
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: n1c(N(CC(=O)O)C)ccc(C#N)c1
• Canonical SMILES: N#Cc1ccc(nc1)N(CC(=O)O)C
• InChI: InChI=1S/C9H9N3O2/c1-12(6-9(13)14)8-3-2-7(4-10)5-11-8/h2-3,5H,6H2,1H3,(H,13,14)
• InChIKey: CGNXWRMXAFYYOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-cyanopyridin-2-yl)(methyl)amino]acetic acid
• IUPAC Traditional name: [(5-cyanopyridin-2-yl)(methyl)amino]acetic acid
• Synonyms: 2-[(5-cyanopyridin-2-yl)(methyl)amino]acetic acid

Database IDs

• MDL Number: MFCD09730327
• PubChem SID: 164317845
• PubChem CID: 16783612

CALCULATED PROPERTIES

• Acid pKa: 2.9987488
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.859802
• LogD (pH = 7.4): -2.702838
• Log P: 0.24609557
• Molar Refractivity: 50.4494 cm^3
• Polarizability: 18.493177 Å^3
• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 0.492

Product Information

• Purity: 95%