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[ CAS No. 116986-09-5 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 116986-09-5
Chemical Structure| 116986-09-5
Chemical Structure| 116986-09-5
Structure of 116986-09-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 116986-09-5 ]

CAS No. :116986-09-5 MDL No. :MFCD07367953
Formula : C8H8BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NPIDZOQTBRDJRT-UHFFFAOYSA-N
M.W : 230.06 Pubchem ID :25099108
Synonyms :

Calculated chemistry of [ 116986-09-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.35
TPSA : 39.19 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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 2.2
Consensus Log Po/w : 1.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.823 mg/ml ; 0.00358 mol/l
Class : Soluble
Log S (Ali) : -2.03
Solubility : 2.12 mg/ml ; 0.00924 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.37
Solubility : 0.099 mg/ml ; 0.000431 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 116986-09-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501 UN#:3261
Hazard Statements:H302+H312-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 116986-09-5 ]

* 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 [ 116986-09-5 ]
  • Downstream synthetic route of [ 116986-09-5 ]

[ 116986-09-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 59718-84-2 ]
  • [ 116986-09-5 ]
YieldReaction ConditionsOperation in experiment
80.6% With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane at 90℃; for 16 h; Inert atmosphere A mixture of methyl 3-methylpicolinate (4.1 g, 27.1 mmol), NBS (5.8 g, 32.5 mmol), and AIBN (100 mg, 0.61 mmol) in carbon tetrachloride (55 mL) was stuffed at 90 °C for 16 h under nitrogen. The mixture was filtered and concentrated before being purified by column chromatography to give the desired product (5.0 g, 80.6percent). ‘H NMR (400 MHz, CDC13, ): 8.67 (dd, J= 1.6, 4.6 Hz, 1 H), 7.91 (dd, J= 1.5, 7.9 Hz, 1 H), 7.48 (dd, J= 4.6, 7.9 Hz, 1 H), 4.95 (s, 2 H), 4.07 — 4.03 (m, 3 H). LCMS (mlz): 229.9 (M+1).
Reference: [1] Patent: WO2015/200677, 2015, A2, . Location in patent: Paragraph 00472; 00473
[2] Journal fuer Praktische Chemie (Leipzig), 1987, vol. 329, # 4, p. 557 - 562
[3] Organic Letters, 2017, vol. 19, # 14, p. 3895 - 3898
  • 2
  • [ 3430-17-9 ]
  • [ 116986-09-5 ]
Reference: [1] Patent: WO2015/200677, 2015, A2,
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