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[ CAS No. 1214385-51-9 ] {[proInfo.proName]}

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Chemical Structure| 1214385-51-9
Chemical Structure| 1214385-51-9
Structure of 1214385-51-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1214385-51-9 ]

CAS No. :1214385-51-9 MDL No. :MFCD13185807
Formula : C6H4BrNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :YVVISLCKIQNUDL-UHFFFAOYSA-N
M.W :218.00 Pubchem ID :66570682
Synonyms :

Calculated chemistry of [ 1214385-51-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.92
TPSA : 70.42 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) : -6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.97
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.25
Log Po/w (MLOGP) : -0.52
Log Po/w (SILICOS-IT) : 0.96
Consensus Log Po/w : 0.81

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.871 mg/ml ; 0.00399 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.752 mg/ml ; 0.00345 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.68
Solubility : 4.52 mg/ml ; 0.0207 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 1214385-51-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1214385-51-9 ]

* 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 [ 1214385-51-9 ]
  • Downstream synthetic route of [ 1214385-51-9 ]

[ 1214385-51-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 19621-92-2 ]
  • [ 1214385-51-9 ]
YieldReaction ConditionsOperation in experiment
99% at 80℃; for 16 h; Bromine (115 g, 720 mmol) was added drop-wise to a suspension of 6-oxo-1,6-dihydropyridine-2-carboxylic acid (25 g, 180 mmol) in acetic acid (400 mL). The reaction mixture was heated to 80° C. for 16 hours, whereupon it was concentrated to dryness under reduced pressure. The residue was triturated with tert-butyl methyl ether (200 mL) and filtered; the filter cake was washed with tert-butyl methyl ether (3×100 mL) to provide the product as a gray solid. Yield: 39.0 g, 179 mmol, 99percent. 1H NMR (400 MHz, DMSO-d6) δ 8.03 (d, J=7.3 Hz, 1H), 6.83 (d, J=7.3 Hz, 1H).
Reference: [1] Patent: US2016/222007, 2016, A1, . Location in patent: Paragraph 0354; 0355
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