Home Cart 0 Sign in  
X

[ CAS No. 1021339-19-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 1021339-19-4
Chemical Structure| 1021339-19-4
Chemical Structure| 1021339-19-4
Structure of 1021339-19-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1021339-19-4 ]

Related Doc. of [ 1021339-19-4 ]

Alternatived Products of [ 1021339-19-4 ]

Product Details of [ 1021339-19-4 ]

CAS No. :1021339-19-4 MDL No. :MFCD10574982
Formula : C7H5ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :UWROBKHIEKWFAJ-UHFFFAOYSA-N
M.W : 152.58 Pubchem ID :26076400
Synonyms :

Calculated chemistry of [ 1021339-19-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.1
TPSA : 28.68 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) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 2.71
Consensus Log Po/w : 1.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.52
Solubility : 0.464 mg/ml ; 0.00304 mol/l
Class : Soluble
Log S (Ali) : -1.91
Solubility : 1.89 mg/ml ; 0.0124 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.51
Solubility : 0.0472 mg/ml ; 0.000309 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 1021339-19-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P270-P280-P301+P312-P305+P351+P338-P310-P330-P501 UN#:1759
Hazard Statements:H302-H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1021339-19-4 ]

* 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 [ 1021339-19-4 ]

[ 1021339-19-4 ] Synthesis Path-Downstream   1~24

  • 4
  • [ 1021339-19-4 ]
  • [ 1445856-39-2 ]
  • 6
  • [ 1021339-19-4 ]
  • [ 1445856-73-4 ]
  • 7
  • [ 1021339-19-4 ]
  • [ 1445855-80-0 ]
  • 8
  • [ 1021339-19-4 ]
  • [ 98-59-9 ]
  • [ 1445856-35-8 ]
YieldReaction ConditionsOperation in experiment
84% step 1 : To a solution of 6-chloro-lH-pyrrolo[3,2-b]pyridine (5.0 g, 32.8 mmol) in THF (150 mL) in an ice bath was added NaH (1.57 g, 60% in mineral oil, 39.3 mmol). After stirring in an ice bath for 30 min, 4-toluenesulfonyl chloride (6.87 g, 36.1 mmol) was added. The mixture was stirred at RT overnight. The reaction mixture was quenched with water (50 mL) at 0 C and extracted with EtOAc (300 mL). The extract was dried (Na2S04), filtered, and concentrated under reduced pressure. The crude product was purified by S1O2 chromatography eluting with petroleum ether/EtOAc gradient (8:1 to 2:1) to afford 6- chloro-l -tosyl-lH-pyrrolo[3,2-b]pyridine as a yellow solid (8.5 g, 84%). MS (ESI): m/z = 307.0 [M+l]+.
  • 9
  • [ 1021339-19-4 ]
  • [ 1190317-85-1 ]
YieldReaction ConditionsOperation in experiment
86% With N-Bromosuccinimide; In N,N-dimethyl-formamide; at 0℃; for 1h;Inert atmosphere; Schlenk technique; General procedure: To a stirredsolution of 1H-pyrrolo[3,2-b]pyridine(1.0 g, 8.47 mmol) in dry DMF (10 ml) was added N-bromosuccinimide(1.51 g, 8.48 mmol) at 0 C and the resultant mixture was stirredfor 1 h at the same temperature. The reaction mixture was dilutedwith saturated sodium bicarbonate solution (50 ml) and extracted withethyl acetate (2 x 150 ml). The combined organic layers were washedwith brine (50 ml) and dried (Na2SO4).The residue obtained after evaporation of the solvent was purified bysilica gel column chromatography using3% methanol in chloroformm toyield 1.12 g (67%) of product as a white solid.
  • 10
  • [ 1021339-19-4 ]
  • [ 1620098-37-4 ]
  • 11
  • [ 1021339-19-4 ]
  • [ 1620098-35-2 ]
  • 12
  • [ 1021339-19-4 ]
  • [ 1620098-39-6 ]
  • 13
  • [ 1021339-19-4 ]
  • [ 1620098-42-1 ]
  • 14
  • [ 1021339-19-4 ]
  • C12H10ClN3 [ No CAS ]
  • 15
  • [ 1021339-19-4 ]
  • C24H36ClN3Sn [ No CAS ]
  • 16
  • [ 1021339-19-4 ]
  • [ 1247934-47-9 ]
  • 17
  • [ 4399-47-7 ]
  • [ 1021339-19-4 ]
  • C11H11ClN2 [ No CAS ]
  • 18
  • [ 90902-83-3 ]
  • [ 1021339-19-4 ]
  • 19
  • 5-chloro-2-((trimethylsilyl)ethynyl)pyridin-3-amine [ No CAS ]
  • [ 1021339-19-4 ]
YieldReaction ConditionsOperation in experiment
78% With sodium hydride; In N,N-dimethyl-formamide; mineral oil; at 0 - 20℃; for 5h;Inert atmosphere; Step 2: 6-Chloro-lH-pyrrolo[3,2-b]p 13 [00619] Sodium hydride (34 g, 0.85 mol, 60% in mineral oil) was added in portions to a solution of compound 12 (38 g, 0.17 mol) in DMF (200 mL) at 0C. The reaction was stirred for 5 h at rt under nitrogen. The mixture was poured into ice-water (500 mL) and extracted with ethyl acetate (500 mLx3). The organic extracts were combined, washed with brine (200 mLx2), dried over anhydrous sodium sulfate, and concentrated. The residue was purified by silica gel column chromatography to give compound 13 (20 g, 78% yield). LC-MS: 153.14 (M+H), C7H5CIN2. 1H NMR (DMSO-d6, 400 MHz) delta 11.48 (br, 1H), 8.31 (s, 1H), 7.89 (s, 1H), 7.70 (m, 1H), 6.59 (m, 1H).
  • 20
  • [ 1021339-19-4 ]
  • 1-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-N,N,N-trimethylmethanaminium iodide [ No CAS ]
  • 21
  • [ 1021339-19-4 ]
  • 2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile [ No CAS ]
  • 22
  • [ 1021339-19-4 ]
  • tert-butyl 6-chloro-3-(cyanomethyl)-1H-pyrrolo[3,2-b]pyridine-1-carboxylate [ No CAS ]
  • 23
  • [ 50-00-0 ]
  • [ 1021339-19-4 ]
  • [ 506-59-2 ]
  • 1-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-N,N-dimethylmethanamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
In butan-1-ol; for 2h;Reflux; Step 3: l-(6-Chloro-lH-pyrrolo[3,2-b]pyridin-3-yl)-N,N-dimethylmethanamine (14) 14 [00620] Paraformaldehyde (3.26 g, 0.11 mol) and dimethylamine hydrochloride (8.85 g, 0.11 mol) were added to a solution of compound 13 (15 g, 98.7 mmol) in n-butanol (60 mL). The reaction was refluxed for 2 h. The solution was allowed to cool to rt and poured into 15% HC1 (100 mL). The butanol layer was discarded and the water phase was adjusted to pH13-14 with 2M NaOH. The resulting mixture was extracted with ethyl acetate (100 mLx3). The organic extracts were combined, washed with brine (50 mL), dried over anhydrous sodium sulfate, and concentrated to give compound 14 (20 g, 97% yield), which was used in the next reaction without purification. LC-MS: 210.27 (M+H), C10H12CIN3.
  • 24
  • [ 1021339-19-4 ]
  • C19H19ClN8 [ No CAS ]
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1021339-19-4 ]

Chlorides

Chemical Structure| 1190315-15-1

[ 1190315-15-1 ]

3,7-Dichloro-1H-pyrrolo[3,2-b]pyridine

Similarity: 0.97

Chemical Structure| 357263-48-0

[ 357263-48-0 ]

7-Chloro-1H-pyrrolo[3,2-b]pyridine

Similarity: 0.97

Chemical Structure| 1309379-14-3

[ 1309379-14-3 ]

3-Chloro-1,5-naphthyridine

Similarity: 0.94

Chemical Structure| 929074-47-5

[ 929074-47-5 ]

8-Chloropyrido[3,4-b]pyrazine

Similarity: 0.91

Chemical Structure| 28252-81-5

[ 28252-81-5 ]

3,8-Dichloro-1,5-naphthyridine

Similarity: 0.91

Related Parent Nucleus of
[ 1021339-19-4 ]

Other Aromatic Heterocycles

Chemical Structure| 1190315-15-1

[ 1190315-15-1 ]

3,7-Dichloro-1H-pyrrolo[3,2-b]pyridine

Similarity: 0.97

Chemical Structure| 357263-48-0

[ 357263-48-0 ]

7-Chloro-1H-pyrrolo[3,2-b]pyridine

Similarity: 0.97

Chemical Structure| 929074-47-5

[ 929074-47-5 ]

8-Chloropyrido[3,4-b]pyrazine

Similarity: 0.91

Chemical Structure| 1188313-15-6

[ 1188313-15-6 ]

4-Chloro-1H-pyrrolo[2,3-c]pyridine

Similarity: 0.89

Chemical Structure| 1000342-65-3

[ 1000342-65-3 ]

3-Chloro-1H-pyrrolo[3,2-c]pyridine

Similarity: 0.83