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[ CAS No. 19741-14-1 ] {[proInfo.proName]}

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Chemical Structure| 19741-14-1
Chemical Structure| 19741-14-1
Structure of 19741-14-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 19741-14-1 ]

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Product Details of [ 19741-14-1 ]

CAS No. :19741-14-1 MDL No. :MFCD00075774
Formula : C15H15N7O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LWCXZSDKANNOAR-UHFFFAOYSA-N
M.W : 325.33 Pubchem ID :72441
Synonyms :
DAMPA
Chemical Name :4-(((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)benzoic acid

Calculated chemistry of [ 19741-14-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.13
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 89.59
TPSA : 144.14 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : -1.08
Log Po/w (WLOGP) : 0.78
Log Po/w (MLOGP) : 0.31
Log Po/w (SILICOS-IT) : -0.19
Consensus Log Po/w : 0.24

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.41
Solubility : 12.8 mg/ml ; 0.0393 mol/l
Class : Very soluble
Log S (Ali) : -1.46
Solubility : 11.3 mg/ml ; 0.0349 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.86
Solubility : 0.0448 mg/ml ; 0.000138 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.61

Safety of [ 19741-14-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 19741-14-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 19741-14-1 ]

[ 19741-14-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 945-24-4 ]
  • [ 10541-83-0 ]
  • [ 19741-14-1 ]
  • 2
  • [ 53838-27-0 ]
  • [ 19741-14-1 ]
  • [ 79640-68-9 ]
  • 3
  • [ 945-24-4 ]
  • [ 19741-14-1 ]
  • 4
  • [ 127-19-5 ]
  • [ 945-24-4 ]
  • [ 150-13-0 ]
  • [ 19741-14-1 ]
YieldReaction ConditionsOperation in experiment
91% <strong>[945-24-4]2,4-diamino-6-(hydroxymethyl)pteridine</strong> hydrochloride (4.40 g, 19.2 mmol) was dissolved in hot water (150 mL) and after cooling to 21 C the solution was neutralized with 1M NaOH aq. solution to pH 7 (ca. 20 mL) . The formed precipitates were collected by filtration, washed with water, and dried in vacuo over P205 to afford an orange-beige solid corresponding to 2,4-diamino-6- (hydroxymethyl)pteridine. The solid was suspended in dry DMAc (25 mL) and triphenylphosphine dibromide ( 18.1 g, 42.9 mmol) was added to the suspension. The turbid and dark mixture was stirred for 24 h at 20 C under a N2 atmosphere. Then 4-aminobenzoic acid (2.97 g, 19.6 mmol) was added to the reaction and stirred for 3 additional days. The reaction mixture was poured into 250 mL of 0.33M NaOH and the precipitate was filtered off. The filtrate was neutralized with 10% aq . acetic acid (ca. 20 mL and the precipitate form upon neutralization was filtered, washed with water, triturated with MeOH, filtered, and dried in vacuo to afford 7 as an orange-beige solid (5.70 g, 91%) . XH NMR (400 MHz, DMSO-d5) delta 12.15 (br s, 1H), 8.63 (s, 1H), 8.17 (br s, 1H), 7.94 (br s, 1H), 7.73 (d, J = 9.0 Hz, 2H), 7.04 (br s, 2H), 6.83 (d, J = 9.0 Hz, 2H), 4.81 (s, 2H), 3.23 (s, 3H); 13C NMR (101 MHz, DMSO-d5) delta 167.8, 163.2, 161.1, 152.3, 149.5, 147.8, 131.5, 122.2, 118.1, 111.7, 100.0, 55.2, 39.6.
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