4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoic acid

• ChemBase ID: 127037
• Molecular Formular: C14H14N6O3
• Molecular Mass: 314.29936
• Monoisotopic Mass: 314.11273834
• SMILES: O=C(O)c1ccc(cc1)NCC1=Nc2c(=O)nc([nH]c2NC1)N
• Canonical SMILES: OC(=O)c1ccc(cc1)NCC1=Nc2c(NC1)[nH]c(nc2=O)N
• InChI: InChI=1S/C14H14N6O3/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/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)
• InChIKey: WBFYVDCHGVNRBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoic acid
• IUPAC Traditional name: dihydropteroate
• Synonyms: Dihydropteroate

Database IDs

• CAS Number: 2134-76-1
• Beilstein Number: 1226443
• PubChem SID: 162221360
• PubChem CID: 170
• CHEBI ID: 4581
• Chemspider ID: 165
• KEGG ID: C00921
• Wikipedia Title: Dihydropteroate

CALCULATED PROPERTIES

• Acid pKa: 4.7233152
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -1.4520637
• LogD (pH = 7.4): -3.3178465
• Log P: -0.662458
• Molar Refractivity: 92.9036 cm^3
• Polarizability: 30.033278 Å^3
• Polar Surface Area: 141.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Safety Statements: R