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[ CAS No. 2703-17-5 ] {[proInfo.proName]}

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Chemical Structure| 2703-17-5
Chemical Structure| 2703-17-5
Structure of 2703-17-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2703-17-5 ]

CAS No. :2703-17-5 MDL No. :MFCD00967074
Formula : C6H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WLBNVSIQCFHAQB-UHFFFAOYSA-N
M.W : 125.13 Pubchem ID :12361759
Synonyms :

Calculated chemistry of [ 2703-17-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.07
TPSA : 42.09 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 0.56
Log Po/w (WLOGP) : 0.8
Log Po/w (MLOGP) : 0.02
Log Po/w (SILICOS-IT) : 1.24
Consensus Log Po/w : 0.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.25
Solubility : 7.07 mg/ml ; 0.0565 mol/l
Class : Very soluble
Log S (Ali) : -1.02
Solubility : 12.1 mg/ml ; 0.0963 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.64
Solubility : 2.86 mg/ml ; 0.0229 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.23

Safety of [ 2703-17-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2703-17-5 ]

* 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.

  • Upstream synthesis route of [ 2703-17-5 ]

[ 2703-17-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2703-17-5 ]
  • [ 16420-39-6 ]
YieldReaction ConditionsOperation in experiment
62% With pyridine; N-Bromosuccinimide In tetrahydrofuran at -78℃; for 1 h; Reference Example 22 methyl 5-bromo-1H-pyrrole-3-carboxylate; A solution (30 mL) of methyl 1H-pyrrole-3-carboxylate (3.06 g) in tetrahydrofuran was cooled to -78° C., N-bromosuccinimide (4.38 g) and then pyridine (3 drops) were added, and the mixture was stirred at the same temperature for 1 hr. Water was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed with saturated aqueous sodium hydrogencarbonate solution, water and saturated brine, dried over anhydrous sodium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=5:1) to give the title compound as a pale-yellow solid (yield 3.08 g, 62percent). 1H-NMR (CDCl3) δ: 3.81 (3H, s), 6.58 (1H, m), 7.36 (1H, m), 8.60 (1H, brs).
49% With pyridine; N-Bromosuccinimide In tetrahydrofuran at -78 - -20℃; for 72 h; A solution of methyl 1H-pyrrole-3-carboxylate (4.48 g, 35.8 mmol) in THF (70 mL) was cooled to -78 °C, N-bromosuccinimide (6.30 g, 35.4 mmol) was added, pyridine (five drops) was added, and the mixture was left standing in a freezer (-20 °C) for 3 days. The reaction mixture was concentrated under reduced pressure. Water was added to the residue and the mixture was extracted with EtOAc. The extract was washed with brine, dried over Na2SO4, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (hexane-EtOAc = 9/1-1/1) to give 12b (3.59 g, 49percent) as a pale-yellow solid: 1H NMR (CDCl3) δ 3.81 (3H, s), 6.58 (1H, m), 7.36 (1H, m), 8.60 (1H, br s).
49% With pyridine; N-Bromosuccinimide In tetrahydrofuran at -78 - -20℃; for 72 h; Reference Example 40
Methyl 5-bromo-1H-pyrrole-3-carboxylate
A solution (70 mL) of methyl 1H-pyrrole-3-carboxylate (4.48 g) in tetrahydrofuran was cooled to -78°C, N-bromosuccinimide (6.30 g) was added, pyridine (5 drops) was added, and the mixture was left standing in a freezer (-20°C) for 3 days.
The reaction mixture was concentrated under reduced pressure, water was added to the residue and the mixture was extracted with ethyl acetate.
The extract was washed with saturated brine, dried over anhydrous sodium sulfate, and concentrated under reduced pressure.
The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=9:1→1:1) to give the title compound as a pale-yellow solid (yield 3.59 g, 49percent).
1H-NMR (CDCl3)δ: 3.81 (3H, s), 6.58 (1H, m), 7.36 (1H, m), 8.60 (1H, brs).
38 g With N-Bromosuccinimide In tetrahydrofuran at -78 - 20℃; (e) methyl 5-bromo-1 H-pyrrole-3-carboxylate To a solution of compound 71 d (40 g) in THF (60 ml) was added /V-bromosuccinimide (67.6 g) portion wise at -78°C. The reaction mixture was allowed to stir at room temperature overnight. The reaction mixture was concentrated. The crude product was purified by chromatography on silica gel, eluting with (Petrol: ethyl acetate=10:1 ) to give the desired compound. Yield: 38 g 1H NMR δ (ppm)(CHCI3-d): 8.625 (br, 1 H), 7.364 (dd, 1 H, Hz J2=2.8 Hz), 6.588 (dd, 1 H, Hz J2=2.4 Hz), 3.808 (s, 3H).

Reference： [1] Patent: US2007/60623, 2007, A1, . Location in patent: Page/Page column 23
[2] Patent: WO2006/36024, 2006, A1, . Location in patent: Page/Page column 116; 286
[3] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 12, p. 3925 - 3938
[4] Patent: EP2336107, 2015, B1, . Location in patent: Paragraph 0214
[5] Patent: EP1803709, 2007, A1,
[6] Patent: WO2013/41458, 2013, A1, . Location in patent: Page/Page column 92; 93
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