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[ CAS No. 1251013-42-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1251013-42-9
Chemical Structure| 1251013-42-9
Chemical Structure| 1251013-42-9
Structure of 1251013-42-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1251013-42-9 ]

CAS No. :1251013-42-9 MDL No. :MFCD14581542
Formula : C9H8BrN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WDILKVDGYVAARP-UHFFFAOYSA-N
M.W : 270.08 Pubchem ID :71305759
Synonyms :

Calculated chemistry of [ 1251013-42-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.77
TPSA : 56.49 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 2.36
Log Po/w (WLOGP) : 1.67
Log Po/w (MLOGP) : 1.2
Log Po/w (SILICOS-IT) : 1.26
Consensus Log Po/w : 1.73

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.153 mg/ml ; 0.000566 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.176 mg/ml ; 0.000651 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.05
Solubility : 0.242 mg/ml ; 0.000897 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.16

Safety of [ 1251013-42-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1251013-42-9 ]

* 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 [ 1251013-42-9 ]

[ 1251013-42-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 7752-82-1 ]
  • [ 70-23-5 ]
  • [ 944896-67-7 ]
  • [ 1251013-42-9 ]
YieldReaction ConditionsOperation in experiment
In ethanol at 80℃; for 3h; 1 Step 1: To a solution of 5-bromopyrimidin-2-amine (3.0 g, 17 mmol) in EtOH (20 mL) was added ethyl 3-bromo-2-oxopropanoate (5.04 g, 25.9 mmol). The reaction was stirred at 80°C for 3 h. After cooling to room temperature, TEA (2.40 mL, 17.2 mmol) was added. The mixture was stirred at 25°C for 0.5 h. The mixture was concentrated, and the residue was purified by column chromatography on silica (0-50% ethyl acetate/petroleum ether) to give ethyl 6- bromoimidazo[l,2-a]pyrimidine-2-carboxylate. MS: 270 and 272 (M + 1). NMR (500 MHz, CDCb) d 8.70 - 8.62(m, 2H), 8.12 (s, 1H), 4.46 (q, J = 5.40 Hz, 2H), 1.43 (t, J = 3.60 Hz, 3H) and ethyl 6-bromoimidazo[l,2-a]pyrimidine-3-carboxylate as a solid. MS: 270 and 272 (M + 1). NMR (500 MHz, CDCb) d 9.72 (s, 1H), 8.01 (s, 1H), 8.40 (s, 1H), 4.44 (q, J = 5.10 Hz, 2H), 1.44 (t, J = 4.40 Hz, 3H).
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