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

• ChemBase ID: 53295
• Molecular Formular: C19H20N8O5
• Molecular Mass: 440.4127
• Monoisotopic Mass: 440.15566578
• SMILES: OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(c(N)nc(N)n2)n1
• Canonical SMILES: OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(N)nc(n2)N
• InChI: InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)
• InChIKey: TVZGACDUOSZQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
• IUPAC Traditional name: aminopterin
• Synonyms: 2-(4-((2,4-Diaminopteridin-6-yl)methylamino)-benzamido)pentanedioic acid; 4-Aminopteroyl-glutamic acid; AMINOPTERIN; 4-Aminofolic acid; 4-Aminopteroylglutamic acid; N-[4-[[(2,4-Diamino-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; 4-amino-PGA; AMINOPTERIN DIHYDRATE; Aminopterin sodium; Aminopteroylglutamic acid

Database IDs

• CAS Number: 54-62-6
• EC Number: 200-209-9
• MDL Number: MFCD00075621
• PubChem SID: 162058058
• PubChem CID: 2154
• CHEMBL: 274619
• Chemspider ID: 2069
• Unique Ingredient Identifier: JYB41CTM2Q
• Wikipedia Title: Aminopterin

CALCULATED PROPERTIES

• Acid pKa: 3.4983602
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -4.1830673
• LogD (pH = 7.4): -7.169452
• Log P: -1.2189839
• Molar Refractivity: 114.976 cm^3
• Polarizability: 41.69816 Å^3
• Polar Surface Area: 219.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: IRRITANT
• RTECS: MA1050000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: II
• Australian Hazchem: 2XE
• Risk Statements: R:48/23/24/25-51/53-62
• Safety Statements: S:28-29-45-61-36/37/39
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: false

Product Information

• Purity: ~98%; 95%

DETAILS

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