2-[(4-{[(2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid barium dihydride

• ChemBase ID: 131247
• Molecular Formular: C20H25BaN7O6
• Molecular Mass: 596.7828
• Monoisotopic Mass: 597.09187856
• SMILES: CN1c2c([nH]c(nc2=O)N)NCC1CNc1ccc(cc1)C(=O)NC(CCC(=O)O)C(=O)O.[Ba]
• Canonical SMILES: OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCC1CNc2c(N1C)c(=O)nc([nH]2)N.[Ba]
• InChI: InChI=1S/C20H25N7O6.Ba/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)
• InChIKey: ISLWLPINJSOWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{[(2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid barium dihydride
• IUPAC Traditional name: levomefolic acid barium dihydride
• Synonyms: 5-Methyl-5,6,7,8-tetrahydropteroyl-L-glutamic acid barium salt; 5-Methyltetrahydrofolic acid barium salt

Database IDs

• CAS Number: 68703-91-3
• MDL Number: MFCD00057288
• PubChem SID: 162225525
• PubChem CID: 71308412

CALCULATED PROPERTIES

• Acid pKa: 3.419046
• H Acceptors: 12
• H Donor: 7
• LogD (pH = 5.5): -5.4424167
• LogD (pH = 7.4): -8.077267
• Log P: -2.288805
• Molar Refractivity: 126.6813 cm^3
• Polarizability: 43.15752 Å^3
• Polar Surface Area: 198.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• Storage Temperature: -20°C

Product Information

• Purity: ~90% (UV)

DETAILS

Sigma Aldrich - M7754

包装
Sealed ampule.