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[ CAS No. 271-70-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 271-70-5
Chemical Structure| 271-70-5
Structure of 271-70-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 271-70-5 ]

CAS No. :271-70-5 MDL No. :MFCD08234403
Formula : C6H5N3 Boiling Point : -
Linear Structure Formula :- InChI Key :JJTNLWSCFYERCK-UHFFFAOYSA-N
M.W : 119.12 Pubchem ID :261591
Synonyms :

Calculated chemistry of [ 271-70-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
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 : 33.89
TPSA : 41.57 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.14
Log Po/w (XLOGP3) : 0.66
Log Po/w (WLOGP) : 0.96
Log Po/w (MLOGP) : -0.25
Log Po/w (SILICOS-IT) : 1.67
Consensus Log Po/w : 0.83

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.73
Solubility : 2.2 mg/ml ; 0.0184 mol/l
Class : Very soluble
Log S (Ali) : -1.11
Solubility : 9.27 mg/ml ; 0.0778 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.387 mg/ml ; 0.00325 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.03

Safety of [ 271-70-5 ]

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 [ 271-70-5 ]

* 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.

  • Upstream synthesis route of [ 271-70-5 ]
  • Downstream synthetic route of [ 271-70-5 ]

[ 271-70-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 100-97-0 ]
  • [ 271-70-5 ]
  • [ 1060815-89-5 ]
YieldReaction ConditionsOperation in experiment
76% With acetic acid In water for 8 h; Inert atmosphere; Reflux To the 7H-pyrrolo[2,3-djpyrimidine (6 g, 50.4 mmol) andhexamethylaminetetramine (10.59 g, 76 mmol) were added acetic acid (20.00 mL) andwater (40 mL) under nitrogen. The reaction mixture was heated to reflux and stirred for 8hs. The reaction mixture was cooled to r.t then filtered the solid. The solid was washed with ether for 3 times. The solid was dried to afford 7H-pyrrolo[2,3-djpyrimidine-5-carbaldehyde 5.6 g(76percent) as desired product. ESI-MS(+): MS m/z 148.1.’HNMR (METHANOL-d4) & 10.00 (s, 1H), 9.43 (s, 1H), 8.91 (s, 1H), 8.40 (s, 1H).
Reference： [1] Patent: WO2017/176608, 2017, A1, . Location in patent: Page/Page column 130; 131
[2] Patent: WO2012/2568, 2012, A1, . Location in patent: Page/Page column 37
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