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[ CAS No. 1908-01-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1908-01-6
Chemical Structure| 1908-01-6
Chemical Structure| 1908-01-6
Structure of 1908-01-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1908-01-6 ]

CAS No. :1908-01-6 MDL No. :MFCD06659781
Formula : C11H12N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ANFMPWOIOOOXBW-UHFFFAOYSA-N
M.W : 204.23 Pubchem ID :12689366
Synonyms :

Calculated chemistry of [ 1908-01-6 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.27
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.15
TPSA : 54.98 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) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.252 mg/ml ; 0.00124 mol/l
Class : Soluble
Log S (Ali) : -3.27
Solubility : 0.11 mg/ml ; 0.000538 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.79
Solubility : 0.0335 mg/ml ; 0.000164 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 1908-01-6 ]

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 [ 1908-01-6 ]

* 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 [ 1908-01-6 ]

[ 1908-01-6 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 10400-19-8 ]
  • [ 1908-01-6 ]
  • 5-Methyl-1-(pyridine-3-carbonyl)-1H-indazole-3-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine Heating;
  • 2
  • [ 3282-30-2 ]
  • [ 1908-01-6 ]
  • 1-(2,2-Dimethyl-propionyl)-5-methyl-1H-indazole-3-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine Heating;
  • 3
  • [ 403-43-0 ]
  • [ 1908-01-6 ]
  • methyl-5 N1-fluorobenzoyl 1H-indazole carboxylate d'ethyle-3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine Heating;
  • 4
  • [ 98-88-4 ]
  • [ 1908-01-6 ]
  • 1-Benzoyl-5-methyl-1H-indazole-3-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine Heating;
  • 5
  • [ 122-01-0 ]
  • [ 1908-01-6 ]
  • methyl-5 N1-chlorobenzoyl 1H-indazole carboxylate d'ethyle-3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine Heating;
  • 6
  • [ 75-36-5 ]
  • [ 1908-01-6 ]
  • 1-Acetyl-5-methyl-1H-indazole-3-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine Heating;
  • 7
  • [ 21615-34-9 ]
  • [ 1908-01-6 ]
  • 1-(2-Methoxy-benzoyl)-5-methyl-1H-indazole-3-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine Heating;
  • 8
  • [ 38835-18-6 ]
  • [ 1908-01-6 ]
  • 1-[2-(6-Methoxy-naphthalen-2-yl)-propionyl]-5-methyl-1H-indazole-3-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine Heating;
YieldReaction ConditionsOperation in experiment
5-Methyl-4.5.6.7-tetrahydro-indazol-carbonsaeure-(3)-ethylester, Pd/Kohle in Decalin (48h, Sdt.);
3-Carboxy-5-methyl-indazol, konz. H2SO4 in sd. EtOH (3h);
d. Carbonsaeure, EtOH;
  • 12
  • [ 608-05-9 ]
  • [ 1908-01-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium hydroxide / water / 0.5 h / 50 °C 1.2: 1 h / 0 °C 1.3: 18 h / 0 - 20 °C 2.1: sulfuric acid / 5 h / 100 °C
  • 13
  • [ 1908-01-6 ]
  • [ 1711-06-4 ]
  • [ 1448314-58-6 ]
YieldReaction ConditionsOperation in experiment
13% With triethylamine In dichloromethane at 0 - 20℃; for 4h;
  • 14
  • C11H15NO2 [ No CAS ]
  • [ 1908-01-6 ]
YieldReaction ConditionsOperation in experiment
98% With tert.-butylnitrite; acetic acid In acetonitrile at 20 - 25℃; for 1h; Flow reactor; 8 General procedure: Weigh 34.8mg (0.2mmol) of N-n-butyl-2-aminobenzeneacetamide (1a), dissolve it in 2mL of acetonitrile (analytical grade), and place it in a 10mL reactor at room temperature 20-25 Stir, then add 23uL (0.4mmol, 2.0equiv) glacial acetic acid, and after two minutes add 36uL (0.3mmol, 1.5equiv) tert-butyl nitrite.During the reaction, the solution first became light yellow, and then an orange solid precipitated out. When the orange solid disappeared and the solution became an orange clear solution, the reaction was completed and the reaction time was 1 hour.After the reaction, 10.0 mL of water and 10.0 mL of ethyl acetate were added for extraction. The organic phase was washed with saturated sodium carbonate solution and saturated brine, dried over anhydrous sodium sulfate, filtered, and the filtrate was concentrated under reduced pressure to obtain the crude product 2a. Purification by column chromatography with a washing solution with a volume ratio of ethyl acetate: petroleum ether = 1:2 can obtain a pure product with a yield of 79%.
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