Home Cart 0 Sign in  
X

[ CAS No. 90914-41-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 90914-41-3
Chemical Structure| 90914-41-3
Chemical Structure| 90914-41-3
Structure of 90914-41-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 90914-41-3 ]

Related Doc. of [ 90914-41-3 ]

Alternatived Products of [ 90914-41-3 ]

Product Details of [ 90914-41-3 ]

CAS No. :90914-41-3 MDL No. :MFCD08276165
Formula : C5H2BrClN4 Boiling Point : -
Linear Structure Formula :- InChI Key :MDFHFCAMBZNSLV-UHFFFAOYSA-N
M.W : 233.45 Pubchem ID :340228
Synonyms :

Calculated chemistry of [ 90914-41-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.39
TPSA : 54.46 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) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.93
Log Po/w (XLOGP3) : 2.15
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 2.49
Consensus Log Po/w : 1.7

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 : 0.132 mg/ml ; 0.000566 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.277 mg/ml ; 0.00119 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.64
Solubility : 0.0532 mg/ml ; 0.000228 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.0

Safety of [ 90914-41-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 90914-41-3 ]

* 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 [ 90914-41-3 ]
  • Downstream synthetic route of [ 90914-41-3 ]

[ 90914-41-3 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 90914-41-3 ]
  • [ 83255-86-1 ]
Reference: [1] Patent: WO2016/187723, 2016, A1, . Location in patent: Page/Page column 51
  • 2
  • [ 5399-92-8 ]
  • [ 90914-41-3 ]
YieldReaction ConditionsOperation in experiment
77% With N-Bromosuccinimide In chloroform at 20℃; for 5 h; To a suspension of 4-Chloro-lH-pyrazolo [3,4-d] pyrimidine (1. lg, 7.1 mmol) in CHC13 (50 mL) was added NBS (1.49 g, 8. 4 mmol. ) The mixture was stirred at room temperature for 5 hours, cooled to OC and the solids were isolated by vacuum filtration, rinsed with cold CHC13, and air dried. The solid was purified by column chromatography on silica (50percent EtOAc/hexanes) to give 3-Bromo-4-chloro-lH-pyrazolo [3, 4-d] pyrimidine (1.3, 77percent. )
Reference: [1] Organic Letters, 2003, vol. 5, # 20, p. 3587 - 3590
[2] Patent: WO2005/51304, 2005, A2, . Location in patent: Page/Page column 115-116
[3] Patent: WO2005/51304, 2005, A2, . Location in patent: Page/Page column 115-116
[4] MedChemComm, 2018, vol. 9, # 8, p. 1340 - 1350
[5] Patent: WO2016/187723, 2016, A1, . Location in patent: Page/Page column 51
[6] Patent: WO2017/46738, 2017, A1, . Location in patent: Page/Page column 57
  • 3
  • [ 54738-73-7 ]
  • [ 90914-41-3 ]
Reference: [1] Patent: US2002/156081, 2002, A1,
[2] Patent: US6921763, 2005, B2,
  • 4
  • [ 54738-73-7 ]
  • [ 90914-41-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 9, p. 1119 - 1127
  • 5
  • [ 315-30-0 ]
  • [ 90914-41-3 ]
Reference: [1] Patent: WO2005/51304, 2005, A2,
[2] Patent: WO2005/51304, 2005, A2,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 90914-41-3 ]

Bromides

Chemical Structure| 944902-17-4

[ 944902-17-4 ]

3-Bromo-4,6-dichloro-1H-pyrazolo[3,4-d]pyrimidine

Similarity: 0.91

Chemical Structure| 1251033-27-8

[ 1251033-27-8 ]

3-Bromo-1H-pyrazolo[3,4-d]pyrimidine

Similarity: 0.84

Chemical Structure| 1186608-71-8

[ 1186608-71-8 ]

3-Bromo-1H-pyrazolo[3,4-b]pyridin-5-amine

Similarity: 0.65

Chemical Structure| 116855-03-9

[ 116855-03-9 ]

3-Bromo-1-methyl-1H-pyrazolo[3,4-b]pyridine

Similarity: 0.65

Chemical Structure| 1186608-83-2

[ 1186608-83-2 ]

3-Bromo-5-nitro-1H-pyrazolo[3,4-b]pyridine

Similarity: 0.59

Chlorides

Chemical Structure| 944902-17-4

[ 944902-17-4 ]

3-Bromo-4,6-dichloro-1H-pyrazolo[3,4-d]pyrimidine

Similarity: 0.91

Chemical Structure| 5399-92-8

[ 5399-92-8 ]

4-Chloro-1H-pyrazolo[3,4-d]pyrimidine

Similarity: 0.84

Chemical Structure| 23000-43-3

[ 23000-43-3 ]

4-Chloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

Similarity: 0.78

Chemical Structure| 100644-65-3

[ 100644-65-3 ]

4-Chloro-1H-pyrazolo[3,4-d]pyrimidin-6-amine

Similarity: 0.77

Chemical Structure| 42754-96-1

[ 42754-96-1 ]

4,6-Dichloro-1H-pyrazolo[3,4-d]pyrimidine

Similarity: 0.76

Related Parent Nucleus of
[ 90914-41-3 ]

Other Aromatic Heterocycles

Chemical Structure| 944902-17-4

[ 944902-17-4 ]

3-Bromo-4,6-dichloro-1H-pyrazolo[3,4-d]pyrimidine

Similarity: 0.91

Chemical Structure| 5399-92-8

[ 5399-92-8 ]

4-Chloro-1H-pyrazolo[3,4-d]pyrimidine

Similarity: 0.84

Chemical Structure| 1251033-27-8

[ 1251033-27-8 ]

3-Bromo-1H-pyrazolo[3,4-d]pyrimidine

Similarity: 0.84

Chemical Structure| 23000-43-3

[ 23000-43-3 ]

4-Chloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

Similarity: 0.78

Chemical Structure| 100644-65-3

[ 100644-65-3 ]

4-Chloro-1H-pyrazolo[3,4-d]pyrimidin-6-amine

Similarity: 0.77