2-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

• ChemBase ID: 102449
• Molecular Formular: C19H19N7O6
• Molecular Mass: 441.39746
• Monoisotopic Mass: 441.13968136
• SMILES: Nc1nc(=O)c2c([nH]1)ncc(CNc1ccc(cc1)C(=O)NC(CCC(=O)O)C(=O)O)n2
• Canonical SMILES: OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N
• InChI: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)
• InChIKey: OVBPIULPVIDEAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
• IUPAC Traditional name: 2-[(4-{[(2-amino-4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
• Synonyms: Pteroylglutamic Acid; Vitamin M; FOLIC ACID

Database IDs

• CAS Number: 59-30-3
• EC Number: 200-419-0
• PubChem SID: 162088469
• PubChem CID: 3405

CALCULATED PROPERTIES

• Acid pKa: 3.3738735
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -3.942573
• LogD (pH = 7.4): -7.1207414
• Log P: -0.68224925
• Molar Refractivity: 111.0112 cm^3
• Polarizability: 40.461403 Å^3
• Polar Surface Area: 208.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• RTECS: LP5425000

Product Information

• Purity: ≥95%

DETAILS

MP Biomedicals - 02101725

Crystalline
Purity: >95%