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[ CAS No. 102735-84-2 ] {[proInfo.proName]}

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Chemical Structure| 102735-84-2
Chemical Structure| 102735-84-2
Structure of 102735-84-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 102735-84-2 ]

CAS No. :102735-84-2 MDL No. :MFCD07781535
Formula : C8H5ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :XQELXOTYHCBYAI-UHFFFAOYSA-N
M.W : 180.59 Pubchem ID :22055864
Synonyms :

Calculated chemistry of [ 102735-84-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.49
TPSA : 45.75 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) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.63
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 2.03
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 2.78
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.364 mg/ml ; 0.00201 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.49 mg/ml ; 0.00271 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.47
Solubility : 0.0606 mg/ml ; 0.000336 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 102735-84-2 ]

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 [ 102735-84-2 ]

* 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 [ 102735-84-2 ]
  • Downstream synthetic route of [ 102735-84-2 ]

[ 102735-84-2 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 102735-90-0 ]
  • [ 102735-84-2 ]
YieldReaction ConditionsOperation in experiment
51% With manganese(IV) oxide In ethyl acetate at 20℃; (c) Step 3
A solution of (5-chloro-1H-indazol-3-yl)methanol (0.208 g, 1.14 mmol) in ethyl acetate (10 mL) was added with manganese dioxide (0.991 g, 11.4 mmol), and the mixture was stirred overnight at room temperature.
The reaction mixture was filtered through Celite, then the filtrate was concentrated, and the resulting residue was purified by silica gel column chromatography (chloroform/methanol) to obtain 5-chloro-1H-indazole-3-carbaldehyde (0.106 g, 51percent).
1H NMR (300 MHz, DMSO-d6) δ 7.53 (dd, J = 2.2, 8.8 Hz, 1H), 7.77 (d, J = 8.8 Hz, 1H), 8.11 (d, J = 2.2 Hz, 1H), 10.18 (s, 1H), 14.36 (br s, 1H).
Reference: [1] Journal of the American Chemical Society, 1986, vol. 108, # 14, p. 4115 - 4119
[2] Patent: EP2565192, 2013, A1, . Location in patent: Paragraph 0359
  • 2
  • [ 17422-32-1 ]
  • [ 102735-84-2 ]
Reference: [1] RSC Advances, 2018, vol. 8, # 24, p. 13121 - 13128
[2] Patent: US2003/207883, 2003, A1, . Location in patent: Page/Page column 85
  • 3
  • [ 1077-95-8 ]
  • [ 102735-84-2 ]
Reference: [1] Journal of the American Chemical Society, 1986, vol. 108, # 14, p. 4115 - 4119
[2] Patent: EP2565192, 2013, A1,
  • 4
  • [ 754948-43-1 ]
  • [ 102735-84-2 ]
Reference: [1] Journal of the American Chemical Society, 1986, vol. 108, # 14, p. 4115 - 4119
  • 5
  • [ 17630-76-1 ]
  • [ 102735-84-2 ]
Reference: [1] Patent: EP2565192, 2013, A1,
  • 6
  • [ 1079-46-5 ]
  • [ 102735-84-2 ]
Reference: [1] Patent: EP2565192, 2013, A1,
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