Home Cart 0 Sign in  
X

[ CAS No. 1807017-39-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1807017-39-5
Chemical Structure| 1807017-39-5
Chemical Structure| 1807017-39-5
Structure of 1807017-39-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1807017-39-5 ]

Related Doc. of [ 1807017-39-5 ]

Alternatived Products of [ 1807017-39-5 ]

Product Details of [ 1807017-39-5 ]

CAS No. :1807017-39-5 MDL No. :MFCD27937928
Formula : C6H2BrClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :LBAHFQLANUWCPI-UHFFFAOYSA-N
M.W : 217.45 Pubchem ID :118833414
Synonyms :

Calculated chemistry of [ 1807017-39-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.66
TPSA : 36.68 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) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 2.22
Log Po/w (WLOGP) : 2.37
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.03
Solubility : 0.203 mg/ml ; 0.000932 mol/l
Class : Soluble
Log S (Ali) : -2.63
Solubility : 0.515 mg/ml ; 0.00237 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.59
Solubility : 0.0564 mg/ml ; 0.000259 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 1807017-39-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1807017-39-5 ]

* 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.

  • Downstream synthetic route of [ 1807017-39-5 ]

[ 1807017-39-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1807017-39-5 ]
  • [ 2131237-28-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: lithium chloride; 2,2,6,6-tetramethylpiperidinylmagnesium chloride lithium chloride complex / tetrahydrofuran / 2 h / 0 °C / Inert atmosphere; Schlenk technique 2: iron(II) chloride / tetrahydrofuran / 16 h / -20 - 25 °C / Inert atmosphere; Schlenk technique
  • 2
  • [ 1807017-39-5 ]
  • [ CAS Unavailable ]
  • [ 2131742-80-6 ]
YieldReaction ConditionsOperation in experiment
With 2,2,6,6-tetramethylpiperidinylmagnesium chloride lithium chloride complex; lithium chloride In tetrahydrofuran at 0℃; for 2h; Inert atmosphere; Schlenk technique; Typical procedure 3 (TP3): Directed manganation of functionalized aromatics and heteroaromaticsusing (TMP)2Mn·2MgCl2·4LiCl3 General procedure: In a dry argon-flushed 25 mL Schlenk-flask, equipped with a magnetic stirring bar and a septum, thecorresponding starting material (2 mmol) was dissolved in THF (2 mL). This solution was cooled to the giventemperature, then (TMP)2Mn·2MgCl2·4LiCl (0.5 M in THF, 4.8 mL, 2.4 mmol) was added dropwise and stirred atthis temperature for the indicated time.
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1807017-39-5 ]

Bromides

Chemical Structure| 405224-23-9

[ 405224-23-9 ]

5-Bromo-2-chloronicotinonitrile

Similarity: 0.82

Chemical Structure| 84703-18-4

[ 84703-18-4 ]

5-Bromo-2-chloro-6-methylnicotinonitrile

Similarity: 0.81

Chemical Structure| 1206247-90-6

[ 1206247-90-6 ]

4-Bromo-6-chloropicolinonitrile

Similarity: 0.78

Chemical Structure| 42951-71-3

[ 42951-71-3 ]

5-Bromo-2-chloro-4,6-dimethylnicotinonitrile

Similarity: 0.76

Chemical Structure| 552331-06-3

[ 552331-06-3 ]

6-Bromo-3-chloroisoquinoline

Similarity: 0.68

Chlorides

Chemical Structure| 405224-23-9

[ 405224-23-9 ]

5-Bromo-2-chloronicotinonitrile

Similarity: 0.82

Chemical Structure| 84703-18-4

[ 84703-18-4 ]

5-Bromo-2-chloro-6-methylnicotinonitrile

Similarity: 0.81

Chemical Structure| 1206247-90-6

[ 1206247-90-6 ]

4-Bromo-6-chloropicolinonitrile

Similarity: 0.78

Chemical Structure| 28900-10-9

[ 28900-10-9 ]

2-Chloro-6-methylnicotinonitrile

Similarity: 0.77

Chemical Structure| 42951-71-3

[ 42951-71-3 ]

5-Bromo-2-chloro-4,6-dimethylnicotinonitrile

Similarity: 0.76

Nitriles

Chemical Structure| 405224-23-9

[ 405224-23-9 ]

5-Bromo-2-chloronicotinonitrile

Similarity: 0.82

Chemical Structure| 84703-18-4

[ 84703-18-4 ]

5-Bromo-2-chloro-6-methylnicotinonitrile

Similarity: 0.81

Chemical Structure| 1206247-90-6

[ 1206247-90-6 ]

4-Bromo-6-chloropicolinonitrile

Similarity: 0.78

Chemical Structure| 28900-10-9

[ 28900-10-9 ]

2-Chloro-6-methylnicotinonitrile

Similarity: 0.77

Chemical Structure| 42951-71-3

[ 42951-71-3 ]

5-Bromo-2-chloro-4,6-dimethylnicotinonitrile

Similarity: 0.76

Related Parent Nucleus of
[ 1807017-39-5 ]

Pyridines

Chemical Structure| 405224-23-9

[ 405224-23-9 ]

5-Bromo-2-chloronicotinonitrile

Similarity: 0.82

Chemical Structure| 84703-18-4

[ 84703-18-4 ]

5-Bromo-2-chloro-6-methylnicotinonitrile

Similarity: 0.81

Chemical Structure| 1206247-90-6

[ 1206247-90-6 ]

4-Bromo-6-chloropicolinonitrile

Similarity: 0.78

Chemical Structure| 28900-10-9

[ 28900-10-9 ]

2-Chloro-6-methylnicotinonitrile

Similarity: 0.77

Chemical Structure| 42951-71-3

[ 42951-71-3 ]

5-Bromo-2-chloro-4,6-dimethylnicotinonitrile

Similarity: 0.76