Home Cart 0 Sign in  

[ CAS No. 395082-55-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 395082-55-0
Chemical Structure| 395082-55-0
Structure of 395082-55-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 395082-55-0 ]

Related Doc. of [ 395082-55-0 ]

Alternatived Products of [ 395082-55-0 ]

Product Details of [ 395082-55-0 ]

CAS No. :395082-55-0 MDL No. :MFCD18415735
Formula : C4H2ClIN2 Boiling Point : -
Linear Structure Formula :- InChI Key :LOPQDJJEZFCJMU-UHFFFAOYSA-N
M.W : 240.43 Pubchem ID :18470045
Synonyms :

Calculated chemistry of [ 395082-55-0 ]

Physicochemical Properties

Num. heavy atoms : 8
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 : 39.76
TPSA : 25.78 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) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 1.85
Log Po/w (WLOGP) : 1.73
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 2.67
Consensus Log Po/w : 1.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.214 mg/ml ; 0.000889 mol/l
Class : Soluble
Log S (Ali) : -2.01
Solubility : 2.34 mg/ml ; 0.00972 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.143 mg/ml ; 0.000596 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.44

Safety of [ 395082-55-0 ]

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

Application In Synthesis of [ 395082-55-0 ]

* 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 [ 395082-55-0 ]
  • Downstream synthetic route of [ 395082-55-0 ]

[ 395082-55-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1722-12-9 ]
  • [ 395082-55-0 ]
YieldReaction ConditionsOperation in experiment
18%
Stage #1: With N,N,N,N,-tetramethylethylenediamine; zinc(II) chloride In tetrahydrofuran at 0℃; for 2 h; Inert atmosphere
Stage #2: With iodine In tetrahydrofuranInert atmosphere
To a stirred, cooled (0 °C) solution of 2,2,6,6-tetramethylpiperidine (0.50 mL, 3.0 mmol) in THF (6 mL) were successively added BuLi(about 1.6 M hexanes solution, 3.0 mmol) and, 5 min later, ZnCl2·TMEDA7 (0.26 g, 1.0mmol). The mixture was stirred for 15 min at 0 °C before introduction of 2-chloropyrimidine(2, 0.11 g, 1.0 mmol). After 2 h at this temperature, a solution of I2 (0.76 g, 3.0 mmol) in THF(10 mL) was added. The mixture was stirred overnight before addition of an aqueoussaturated solution of Na2S2O3 (10 mL) and extraction with AcOEt (3 x 20 mL). The combinedorganic layers were dried over MgSO4, filtered and concentrated under reduced pressure.Purification was performed by chromatography on silica gel (eluent: heptane/AcOEt 95/5) toafford 4a in 18percent yield as a beige powder
Reference: [1] Chemistry - A European Journal, 2009, vol. 15, # 6, p. 1468 - 1477
[2] Synlett, 2015, vol. 26, # 20, p. 2811 - 2816
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 395082-55-0 ]

Chlorides

Chemical Structure| 1722-12-9

[ 1722-12-9 ]

2-Chloropyrimidine

Similarity: 0.74

Chemical Structure| 32779-38-7

[ 32779-38-7 ]

2-Chloro-5-iodopyrimidine

Similarity: 0.72

Chemical Structure| 22536-61-4

[ 22536-61-4 ]

2-Chloro-5-methylpyrimidine

Similarity: 0.67

Chemical Structure| 7461-50-9

[ 7461-50-9 ]

2-Chloropyrimidin-4-amine

Similarity: 0.66

Chemical Structure| 13036-57-2

[ 13036-57-2 ]

2-Chloro-4-methylpyrimidine

Similarity: 0.65

Related Parent Nucleus of
[ 395082-55-0 ]

Pyrimidines

Chemical Structure| 262353-34-4

[ 262353-34-4 ]

2,4-Diiodopyrimidine

Similarity: 0.74

Chemical Structure| 1722-12-9

[ 1722-12-9 ]

2-Chloropyrimidine

Similarity: 0.74

Chemical Structure| 32779-38-7

[ 32779-38-7 ]

2-Chloro-5-iodopyrimidine

Similarity: 0.72

Chemical Structure| 815610-16-3

[ 815610-16-3 ]

2-Amino-4-iodopyrimidine

Similarity: 0.67

Chemical Structure| 22536-61-4

[ 22536-61-4 ]

2-Chloro-5-methylpyrimidine

Similarity: 0.67