4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid

• ChemBase ID: 287447
• Molecular Formular: C14H12N6O3
• Molecular Mass: 312.28348
• Monoisotopic Mass: 312.09708827
• SMILES: Nc1nc2ncc(CNc3ccc(cc3)C(=O)O)nc2c(=O)[nH]1
• Canonical SMILES: OC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(n2)N
• InChI: InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
• InChIKey: JOAQINSXLLMRCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid
• IUPAC Traditional name: 4-benzoic acid
• Synonyms: 4-(((2-Amino-4-oxo-3,4-dihydropteridin-6-yl)methyl)amino)benzoic acid

Database IDs

• CAS Number: 119-24-4
• MDL Number: MFCD00075823
• PubChem SID: 180672978
• PubChem CID: 95054

CALCULATED PROPERTIES

• Acid pKa: 4.722752
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.86796254
• LogD (pH = 7.4): -2.646084
• Log P: -0.02166932
• Molar Refractivity: 83.3568 cm^3
• Polarizability: 29.368786 Å^3
• Polar Surface Area: 142.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%