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[ CAS No. 123148-78-7 ] {[proInfo.proName]}

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Chemical Structure| 123148-78-7
Chemical Structure| 123148-78-7
Structure of 123148-78-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 123148-78-7 ]

CAS No. :123148-78-7 MDL No. :MFCD09263258
Formula : C6H3ClIN3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :CBWBJFJMNBPWAL-UHFFFAOYSA-N
M.W : 279.47 Pubchem ID :14809281
Synonyms :
Chemical Name :4-Chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine

Calculated chemistry of [ 123148-78-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.62
TPSA : 41.57 ?2

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) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 2.27
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 3.18
Consensus Log Po/w : 2.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.61
Solubility : 0.0689 mg/ml ; 0.000246 mol/l
Class : Soluble
Log S (Ali) : -2.78
Solubility : 0.464 mg/ml ; 0.00166 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.1
Solubility : 0.0221 mg/ml ; 0.0000791 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.86

Safety of [ 123148-78-7 ]

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

Application In Synthesis of [ 123148-78-7 ]

* 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 [ 123148-78-7 ]

[ 123148-78-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 123148-78-7 ]
  • [ 163226-45-7 ]
  • [ 934815-82-4 ]
YieldReaction ConditionsOperation in experiment
93% With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; for 0.5h; To a mixture of compound 1 (380 mg, 0.89 mmol), compound 5 (310 mg, 1.11 mmol) and Ph3P (467 mg, 1.78 mmol) in THF (40 mL) was added DIAD (360 mg, 1.78 mmol) at 0 0C. After stirring 30 min at rt, the mixture was evaporated and purified by column chromatography on a silica gel to give 14 (580 mg, 93 %) as a white solid, mp : 94 - 95 C; [Cc]24D -33.50 (c 0.26, CHCl3); 1H NMR (500 MHz, CDCl3) delta 8.68 (s, IH), 7.45 - 7.50 (m, 6H), 7.25 - 7.35 (m, 9H), 7.17 (s, IH), 5.99 (d, J= 2.0 Hz, IH), 5.90 (s, IH), 5.20 (d, J= 5.0 Hz, IH), 4.55 (d, J= 6.0 Hz, IH), 4.07 (d, J= 15.5 Hz, IH), 3.88 (d, J= 15.5 Hz, IH), 1.45 (s, 3H), 1.31 (s, 3H); 13C NMR (125 MHz, CDCl3) 152.80, 151.14, 150.52, 150.49, 143.73, 132.17, 128.56, 128.02, 127.32, 121.92, 117.49, 112.79, 87.44, 84.80, 83.95, 65.33, 61.52, 51.29, 27.51, 26.07. UV (CHCl3) lambdamax310, 267, 224 nm.
With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; for 0.5h; To a mixture of compound 1 (380 mg, 0.89 mmol), compound 5 (310 mg, 1.11 mmol) and Ph3P (467 mg, 1.78 mmol) in THF (40 mL),was added DIAD (360 mg, 1.78 mmol) at 0 0C. After stirring 30 min at rt, the mixture was evaporated and purified by column chromatography on a silica gel to give a white solid (580 mg). A portion of solid (550 mg) was treated with saturated methanolic ammonia and heated to 80 C for 16h. After cooling, the mixture was purified by column chromatography on a silica gel to give 9 (545 mg, 94 %) as a white solid, mp : 114 - 116 C; [alpha]27D -34.68 (c 0.34, CHCl3); 1H NMR (500 MHz, CDCl3) delta 8.34 (s, IH), 7.4 - 7.5 (m, 6H), 7.2 - 7.35 (m, 9H), 6.84 (s, IH), 6.00 (s, IH), 5.85 (s, IH), 5.71 (br s, 2H), 5.18 (d, J= 5.5 Hz, IH), 4.54 (d, J= 6.0 Hz, IH), 4.03 (d, J= 15.0 Hz, IH), 3.85 (d, J= 16.0 Hz, IH), 1.44 (s, 3H), 1.30 (s, 3H); 13C NMR (125 MHz, CDCl3) 156.93, 152.63, 150.16, 149.56, 143.82, 128.59, 127.98, 128.00, 127.26, 126.41, 122.77, 112.55, 104.59, 87.31, 85.03, 83.98, 64.64, 61.58, 49.36, 27.56, 26.14. UV (CHCl3) lambdamax 287.0 nm; Anal. Calcd. for (C34H31IN4O3-O^CHCl3) C 58.57, H 4.48, N 7.97 Found C 58.52, H 4.56, N 7.98.
  • 2
  • [ 52133-67-2 ]
  • [ 123148-78-7 ]
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