2-[(5-formylpyrimidin-2-yl)amino]acetic acid

• ChemBase ID: 307791
• Molecular Formular: C7H7N3O3
• Molecular Mass: 181.14878
• Monoisotopic Mass: 181.0487411
• SMILES: c1(ncc(cn1)C=O)NCC(=O)O
• Canonical SMILES: O=Cc1cnc(nc1)NCC(=O)O
• InChI: InChI=1S/C7H7N3O3/c11-4-5-1-8-7(9-2-5)10-3-6(12)13/h1-2,4H,3H2,(H,12,13)(H,8,9,10)
• InChIKey: NGAADUOECILAHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-formylpyrimidin-2-yl)amino]acetic acid
• IUPAC Traditional name: [(5-formylpyrimidin-2-yl)amino]acetic acid
• Synonyms: N-(5-formylpyrimidin-2-yl)glycine

Database IDs

• CAS Number: 915923-65-8
• MDL Number: MFCD08691669

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.139867
• LogD (pH = 7.4): -4.091158
• Log P: -0.9929325
• Molar Refractivity: 45.5307 cm^3
• Polarizability: 15.939209 Å^3
• Polar Surface Area: 92.18 Å^2