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[ CAS No. 16382-15-3 ] {[proInfo.proName]}

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Chemical Structure| 16382-15-3
Chemical Structure| 16382-15-3
Structure of 16382-15-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16382-15-3 ]

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Product Details of [ 16382-15-3 ]

CAS No. :16382-15-3 MDL No. :MFCD00022703
Formula : C12H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KMVFKXFOPNKHEM-UHFFFAOYSA-N
M.W : 203.24 Pubchem ID :232919
Synonyms :

Calculated chemistry of [ 16382-15-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.35
TPSA : 42.09 ?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) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 2.65
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 3.19
Consensus Log Po/w : 2.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.22
Solubility : 0.123 mg/ml ; 0.000606 mol/l
Class : Soluble
Log S (Ali) : -3.52
Solubility : 0.0618 mg/ml ; 0.000304 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0142 mg/ml ; 0.0000697 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 16382-15-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 16382-15-3 ]

* 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.

  • Downstream synthetic route of [ 16382-15-3 ]

[ 16382-15-3 ] Synthesis Path-Downstream   1~18

  • 1
  • [ 64-17-5 ]
  • [ 89314-29-4 ]
  • [ 16382-15-3 ]
  • 2
  • [ 91462-34-9 ]
  • [ 16382-15-3 ]
  • 3
  • [ 89-87-2 ]
  • [ 95-92-1 ]
  • [ 16382-15-3 ]
  • 5
  • [ 16382-15-3 ]
  • [ 97-00-7 ]
  • 1-(2,4-Dinitro-phenyl)-5-methyl-1H-indole-2-carboxylic acid ethyl ester [ No CAS ]
  • 6
  • [ 16382-15-3 ]
  • [ 89-61-2 ]
  • 1-(4-Chloro-2-nitro-phenyl)-5-methyl-1H-indole-2-carboxylic acid ethyl ester [ No CAS ]
  • 7
  • [ 16382-15-3 ]
  • [ 93704-67-7 ]
YieldReaction ConditionsOperation in experiment
98% With N-Bromosuccinimide; In tetrahydrofuran; at 20℃; for 3.5h; To a solution of S-methyl-lH-indole^-carboxylic acid ethyl ester, 3A (10.17 g, 50.03 mmol) in THF (100 mL) in a room temperature water bath was slowly added NBS (8.91 g, 50.06 mmol). The resulting solution was allowed to stir at room temperature for 3.5 h before water (800 mL) was added. The resulting mixture was allowed to stir at room temperature for 20 min and then filtered. The solid was washed with water (2 x 100 mL), dried in vacuo to provide the crude product 3B as a tan powder (13.8 g, 98percent yield). 1H NMR (500 MHz, CDC13): delta 8.91 (s, IH), 7.44 (q, J= 0.95 Hz 0.63 Hz, IH), 7.28 (d, J= 8.51 Hz, IH), 7.21 7.19 (dd, J= 1.58 Hz 8.51 Hz, IH), 4.46 (q, J= 6.94 Hz 7.25 Hz, 2H), 2.47 (s, 3H), 1.45 (t, J= 7.25 Hz, 3H).
  • 9
  • [ 16382-15-3 ]
  • [ 122-04-3 ]
  • 5-Methyl-4-(4-nitro-benzoyl)-1H-indole-2-carboxylic acid ethyl ester [ No CAS ]
  • 5-Methyl-7-(4-nitro-benzoyl)-1H-indole-2-carboxylic acid ethyl ester [ No CAS ]
  • 11
  • [ 235759-00-9 ]
  • [ 16382-15-3 ]
  • ethyl 7-methanesulfonyloxy-5-methylindole-2-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
1% Ethyl 5-methylindole-2-carboxylate in 1percent yield (2 steps), mp 157-158°; NMR delta(CD3SOCD3) 1.3 (t, 3H), 2.35 (s, 3H), 4.3 (q, 2H), 7.05 (m, 2H), 7.35 (m, 2H), 11.7 (bs, 1H); M/z (+) 203 (M+).
B. 5-Methyl-1H-indole-2-carboxylic acid, ethyl ester The title A compound (2.095 g, 9.51 mmol, 1.0 eq) was dissolved in absolute ethanol (9.8 ml, 1M) and hydrochloric acid gas was bubbled through the reaction until it showed no starting material (45 minutes). The reaction solution was then concentrated, dissolved in ethyl acetate, and washed once with aqueous saturated sodium hydrogen carbonate. The organic phase was then dried over sodium sulfate, filtered through magnesium sulfate and concentrated. The residue was chromatographed on silica gel (60 g) eluding with toluene followed by chloroform:hexane (1:4) followed by ether:hexane (2:3) to give the title B compound (1.5187 g).
b Ethyl 5-methylindole-2-carboxylate 130 g of P2 O5 are added to 111 ml of orthophosphoric acid. After cooling, 37 g of the compound from a) are added, and the mixture is heated to 80° C. After the reaction starts, the temperature rises to 130° C. The mixture is cooled and then poured into ice-water and extracted with ethyl acetate. The organic phase is washed with NaHCO3 (1N), H2 O and saturated NaCl solution, dried with Na2 SO4 and concentrated. The product is recrystallized from n-hexane/EtOAc. 11.7 g of product of melting point 158° C. are obtained.
  • 15
  • [ 16382-15-3 ]
  • 3-Amino-7-methyl-5H-indolo[1,2-a]quinoxalin-6-one [ No CAS ]
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