bis(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoic acid) hydrate hydrochloride

• ChemBase ID: 150402
• Molecular Formular: C30H33ClN14O5
• Molecular Mass: 705.12682
• Monoisotopic Mass: 704.24468791
• SMILES: CN(Cc1cnc2c(n1)c(nc(n2)N)N)c1ccc(cc1)C(=O)O.CN(Cc1cnc2c(n1)c(nc(n2)N)N)c1ccc(cc1)C(=O)O.O.Cl
• Canonical SMILES: Nc1nc(N)c2c(n1)ncc(n2)CN(c1ccc(cc1)C(=O)O)C.Nc1nc(N)c2c(n1)ncc(n2)CN(c1ccc(cc1)C(=O)O)C.O.Cl
• InChI: InChI=1S/2C15H15N7O2.ClH.H2O/c2*1-22(10-4-2-8(3-5-10)14(23)24)7-9-6-18-13-11(19-9)12(16)20-15(17)21-13;;/h2*2-6H,7H2,1H3,(H,23,24)(H4,16,17,18,20,21);1H;1H2
• InChIKey: WNEOWYPFBJYPOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoic acid) hydrate hydrochloride
• IUPAC Traditional name: bis(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoic acid) hydrate hydrochloride
• Synonyms: N10-Methyl-4-amino-4-deoxypteroic acid; 4-[N-(2,4-Diamino-6-pteridinylmethyl)-N-methylamino]benzoic acid hemihydrochloride hydrate; N10-甲基-4-氨基-4-脱氧蝶酸; 4-[N-(2,4-二氨基-6-蝶啶甲基)-N-甲氨基]苯甲酸 半盐酸盐 水合物

Database IDs

• MDL Number: MFCD00150084
• PubChem SID: 162244563; 24888549
• PubChem CID: 16218623

CALCULATED PROPERTIES

• Acid pKa: 4.708153
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 0.030896243
• LogD (pH = 7.4): -1.7467482
• Log P: 0.887536
• Molar Refractivity: 91.123 cm^3
• Polarizability: 32.655552 Å^3
• Polar Surface Area: 144.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 255 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43-52/53
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C15H15N7O2 · 0.5HCl · xH2O

DETAILS

Sigma Aldrich - 861553

Packaging
25, 100 mg in glass bottle