2-(2-aminopyridin-4-yl)acetic acid

• ChemBase ID: 810566
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: C(C(=O)O)c1cc(ncc1)N
• Canonical SMILES: OC(=O)Cc1ccnc(c1)N
• InChI: InChI=1S/C7H8N2O2/c8-6-3-5(1-2-9-6)4-7(10)11/h1-3H,4H2,(H2,8,9)(H,10,11)
• InChIKey: MAPLKZRJKHIYAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminopyridin-4-yl)acetic acid
• IUPAC Traditional name: (2-aminopyridin-4-yl)acetic acid
• Synonyms: 2-AMINO-4-PYRIDINEACETIC ACID

Database IDs

• CAS Number: 887580-47-4

CALCULATED PROPERTIES

• Acid pKa: 3.8510969
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5496548
• LogD (pH = 7.4): -2.2280803
• Log P: -1.5234138
• Molar Refractivity: 40.2226 cm^3
• Polarizability: 14.804648 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%