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[ CAS No. 3011-34-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3011-34-5
Chemical Structure| 3011-34-5
Chemical Structure| 3011-34-5
Structure of 3011-34-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3011-34-5 ]

CAS No. :3011-34-5 MDL No. :MFCD00007117
Formula : C7H5NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :YTHJCZRFJGXPTL-UHFFFAOYSA-N
M.W : 167.12 Pubchem ID :18169
Synonyms :

Calculated chemistry of [ 3011-34-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.67
TPSA : 83.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.89
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 1.11
Log Po/w (MLOGP) : -0.31
Log Po/w (SILICOS-IT) : -0.64
Consensus Log Po/w : 0.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.05
Solubility : 1.5 mg/ml ; 0.00898 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.246 mg/ml ; 0.00147 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.15
Solubility : 12.0 mg/ml ; 0.0716 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 3011-34-5 ]

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 [ 3011-34-5 ]

* 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 [ 3011-34-5 ]
  • Downstream synthetic route of [ 3011-34-5 ]

[ 3011-34-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 3011-34-5 ]
  • [ 3272-08-0 ]
YieldReaction ConditionsOperation in experiment
82% With trifluorormethanesulfonic acid; trimethylsilylazide In acetonitrile at 20℃; for 0.75 h; Sealed tube; Inert atmosphere General procedure: To a solution of an aromatic aldehyde 1 (0.500 mmol, 1.0 equiv) and TMSN3 (115 mg, 1.00 mmol,2.0 equiv) in a premixed HFIP/ACN mixture (2.0 mL, 1:1) in a nitrogen-flushed two dram vial wasadded triflic acid (TfOH; 17.7 L, 0.200 mmol, 0.40 equiv) (exotherm and brisk effervescence due tonitrogen gas evolution was immediately observed). The vial was capped and the reaction mixture wasallowed to stir at rt for 20–75 min. The reaction mixture was concentrated under nitrogen. The residueobtained was suspended in CH2Cl2/hexanes mixture and loaded on a silica gel in a 5 g samplecartridge. Purification using a normal phase silica flash column on a CombiFlash purification systemafforded a corresponding aromatic nitrile 2 upon concentration of appropriate fractions.
Reference: [1] Journal of Organic Chemistry, 2012, vol. 77, # 12, p. 5364 - 5370
[2] Molecules, 2016, vol. 21, # 1,
[3] Patent: US5614520, 1997, A,
  • 2
  • [ 123-08-0 ]
  • [ 3011-34-5 ]
  • [ 90151-04-5 ]
Reference: [1] Journal of Organic Chemistry, 1995, vol. 60, # 17, p. 5494 - 5503
  • 3
  • [ 3011-34-5 ]
  • [ 52820-13-0 ]
  • [ 95-84-1 ]
YieldReaction ConditionsOperation in experiment
41% With palladium 10% on activated carbon; hydrogen In ethanol for 4 h; A mixture of 0.30 g (1.8 mmol) of 4-hydroxy-3-nitrobenzaldehyde (31) and 0.15 g of 10percent Pd/C in 30 mL of ethanol was shaken on a hydrogenator under 30 psi atmosphere of hydrogen for 4 h. The reaction mixture was filtered through Celite and carefully washed with ethyl acetate. The filtrate was concentrated and column chromatographed on silica gel using a mixture of dichloromethane and methane (9:1) as eluant to give 91 mg (41percent yield) of 723 and 0.10 g (41percent yield) of 8.24 Compound 7: IR (neat) ν 3370 (sharp, m), 3301 (sharp, m), 2921, 1601, 1519, 1458, 1388, 1286, 878, 800 cm-1; 1H NMR δ 6.62 (d, J = 7.6 Hz, 1H), 6.58 (d, J = 1.6 Hz, 1H), 6.48 (dd, J = 7.6, 1.6 Hz, 1H), 2.21 (s, 3H); 13C NMR δ 141.9, 134.4, 131.2, 120.0, 118.1, 115.4, 20.9. Compound 8: IR (neat) ν 3387 (sharp, m), 3313 (sharp, m), 3047 (broad), 2802, 1605, 1515, 1454, 1364, 1286, 1221, 1155, 1008, 816 cm-1; 1H NMR (D2O) δ 6.88 (d, J = 1.2 Hz, 1H), 6.85 (d, J = 8 Hz, 1H), 6.77 (dd, J = 8, 1.2 Hz, 1H), 4.49 (s, 2H); 13C NMR (DMSO-d6) δ 142.9, 136.1, 133.5, 114.9, 113.8, 113.4, 63.3.
Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 5, p. 1679 - 1689
  • 4
  • [ 3011-34-5 ]
  • [ 52820-13-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 10, p. 1962 - 1979
[2] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 5, p. 969 - 977
[3] Organic and Biomolecular Chemistry, 2003, vol. 1, # 19, p. 3343 - 3352
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