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[ CAS No. 1081-04-5 ] {[proInfo.proName]}

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Chemical Structure| 1081-04-5
Chemical Structure| 1081-04-5
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Product Details of [ 1081-04-5 ]

CAS No. :1081-04-5 MDL No. :MFCD05663980
Formula : C10H9BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DKVWLGFTRAWGAD-UHFFFAOYSA-N
M.W : 269.10 Pubchem ID :12689364
Synonyms :

Calculated chemistry of [ 1081-04-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.88
TPSA : 54.98 ?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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 2.5
Log Po/w (MLOGP) : 2.04
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 2.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.52
Solubility : 0.0816 mg/ml ; 0.000303 mol/l
Class : Soluble
Log S (Ali) : -3.61
Solubility : 0.0659 mg/ml ; 0.000245 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.25
Solubility : 0.0153 mg/ml ; 0.0000569 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.99

Safety of [ 1081-04-5 ]

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 [ 1081-04-5 ]

* 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.

  • Downstream synthetic route of [ 1081-04-5 ]

[ 1081-04-5 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 4498-68-4 ]
  • [ 1081-04-5 ]
  • 2
  • [ 10400-19-8 ]
  • [ 1081-04-5 ]
  • 5-Bromo-1-(pyridine-3-carbonyl)-1H-indazole-3-carboxylic acid ethyl ester [ No CAS ]
  • 3
  • [ 1081-04-5 ]
  • [ 38835-18-6 ]
  • 5-Bromo-1-[2-(6-methoxy-naphthalen-2-yl)-propionyl]-1H-indazole-3-carboxylic acid ethyl ester [ No CAS ]
  • 4
  • [ 1081-04-5 ]
  • [ 3282-30-2 ]
  • 5-Bromo-1-(2,2-dimethyl-propionyl)-1H-indazole-3-carboxylic acid ethyl ester [ No CAS ]
  • 5
  • [ 1081-04-5 ]
  • [ 403-43-0 ]
  • 5-Bromo-1-(4-fluoro-benzoyl)-1H-indazole-3-carboxylic acid ethyl ester [ No CAS ]
  • 6
  • [ 1081-04-5 ]
  • [ 98-88-4 ]
  • 1-Benzoyl-5-bromo-1H-indazole-3-carboxylic acid ethyl ester [ No CAS ]
  • 7
  • [ 1081-04-5 ]
  • [ 122-01-0 ]
  • 5-Bromo-1-(4-chloro-benzoyl)-1H-indazole-3-carboxylic acid ethyl ester [ No CAS ]
  • 8
  • [ 1081-04-5 ]
  • [ 75-36-5 ]
  • [ 78155-15-4 ]
  • 9
  • [ 1081-04-5 ]
  • [ 21615-34-9 ]
  • 5-Bromo-1-(2-methoxy-benzoyl)-1H-indazole-3-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
64.5% With sulfuric acid; for 4.0h;Reflux; Inert atmosphere; General procedure: Concentrated sulfuric acid (1 mL) was added to a suspension of 5- bromo-lH-indazole-3-carboxylic acid (CXV) (1.30 g, 5.39 mmol) in dry MeOH (50 mL) and heated to reflux for 4 h under argon. The solution was cooled to room temperature and the MeOH was evaporated under vacuum. The residue was dissolved in EtOAc and washed with water. The organic phase was dried over Na2S04, filtered and concentrated to afford methyl 5-bromo-lH-indazole-3-carboxylate (CXVI) as a white solid (1.35 g, 5.29 mmol, 98% yield). 1H NMR (DMSO-d6) delta ppm 14.13 (s, 1H), 8.21 (d, J = 1.6 Hz, 1H), 7.67 (d, J= 7.2 Hz, 1H), 7.59 (dd, J= 7.2, 1.2 Hz, 1H), 3.92 (s, 3H); ESIMS found for C9H7BrN202 mlz 256.0 (M+H).
64.5% With sulfuric acid; for 4.0h;Inert atmosphere; Reflux; General procedure: Concentrated sulfuric acid (1 mL) was added to a suspension of 5-bromo- lH-indazole-3-carboxylic acid (CXV) (1.30 g, 5.39 mmol) in dry MeOH (50 mL) and heated to reflux for 4 h under argon. The solution was cooled to room temperature and the MeOH was evaporated under vacuum. The residue was dissolved in EtOAc and washed with water. The organic phase was dried over Na2SO/t, filtered and concentrated to afford methyl 5-bromo-lH- indazole-3-carboxylate (CXVI) as a white solid (1.35 g, 5.29 mmol, 98% yield). NMR (DMSO-d6) delta ppm 14.13 (s, 1H), 8.21 (d, J= 1.6 Hz, 1H), 7.67 (d, J= 7.2 Hz, 1H), 7.59 (dd, J = 7.2, 1.2 Hz, 1H), 3.92 (s, 3H); ESIMS found for CgHvBrNaOa mlz 256.0 (M+H)
  • 11
  • [ 1081-04-5 ]
  • [ 705264-93-3 ]
YieldReaction ConditionsOperation in experiment
100% With diisobutylaluminium hydride; In tetrahydrofuran; toluene; at -78 - 0℃; for 3.3h; Step 1 <strong>[1081-04-5]Ethyl 5-bromo-1H-indazole-3-carboxylate</strong> (16.44 g, 61.09 mmol) prepared according to a known method [J. Am. Chem. Soc., volume 74, page 2009 (1952)] was dissolved in tetrahydrofuran (610 mL), a toluene solution of 1.0 mol/L diisobutyl aluminum hydride (305 mL, 305 mmol) was added over 20 minutes period under nitrogen stream at -78 C and temperature thereof was gradually raised up to 0 C while stirring, followed by further stirring for 3 hours. To the reaction solution was added sodium sulfate decahydrate (98.23 g, 304.9 mmol). This was stirred for one night, the mixture was dried over anhydrous sodium sulfate and filtered through Celite, and the filtrate was concentrated in vacuo to give 5-bromo-3-hydroxymethyl-1H-indazole (13.81 g, quantitatively).Rf = 0.5 (chloroform/methanol = 9/1) 1H-NMR (270 MHz, DMSO-d6)delta; 5.04 (d, J = 5.9 Hz, 2H), 5.76 (t, J = 5.9 Hz, 1H), 7.67-7.74 (m, 2H), 8.30 (s, 1H).
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