Home Cart 0 Sign in  
X

[ CAS No. 635-27-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 635-27-8
Chemical Structure| 635-27-8
Chemical Structure| 635-27-8
Structure of 635-27-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 635-27-8 ]

Related Doc. of [ 635-27-8 ]

Alternatived Products of [ 635-27-8 ]

Product Details of [ 635-27-8 ]

CAS No. :635-27-8 MDL No. :MFCD00239413
Formula : C9H6ClN Boiling Point : -
Linear Structure Formula :- InChI Key :HJSRGOVAIOPERP-UHFFFAOYSA-N
M.W : 163.60 Pubchem ID :69458
Synonyms :

Calculated chemistry of [ 635-27-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.75
TPSA : 12.89 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) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 2.89
Log Po/w (MLOGP) : 2.42
Log Po/w (SILICOS-IT) : 3.13
Consensus Log Po/w : 2.58

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.135 mg/ml ; 0.000826 mol/l
Class : Soluble
Log S (Ali) : -2.39
Solubility : 0.674 mg/ml ; 0.00412 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.31
Solubility : 0.00807 mg/ml ; 0.0000493 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.22

Safety of [ 635-27-8 ]

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

Application In Synthesis of [ 635-27-8 ]

* 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 [ 635-27-8 ]
  • Downstream synthetic route of [ 635-27-8 ]

[ 635-27-8 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 108-42-9 ]
  • [ 504-63-2 ]
  • [ 612-61-3 ]
  • [ 635-27-8 ]
Reference: [1] Russian Journal of General Chemistry, 2015, vol. 85, # 12, p. 2725 - 2727[2] Zh. Obshch. Khim., 2015, vol. 85, # 12, p. 1993 - 1995,3
  • 2
  • [ 108-42-9 ]
  • [ 56-81-5 ]
  • [ 612-61-3 ]
  • [ 635-27-8 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1893, vol. <2> 48, p. 263
[2] Journal fuer Praktische Chemie (Leipzig), 1893, vol. <2> 48, p. 283
[3] Chemische Berichte, 1885, vol. 18, p. 2941
[4] Chemische Berichte, 1884, vol. 17, p. 927
[5] Journal of the Chemical Society, 1947, p. 437,44
  • 3
  • [ 611-34-7 ]
  • [ 635-27-8 ]
YieldReaction ConditionsOperation in experiment
68%
Stage #1: With hydrogenchloride; sodium nitrite In water at 0 - 20℃; for 0.5 h; Inert atmosphere
Stage #2: With hydrogenchloride; copper(l) chloride In water at 20℃; for 24 h; Inert atmosphere
To a suspension of 5-aminoquinoline (756 mg, 5.24 mmol) in aqueous 2 N HCl (31 mL) cooled to 0 °C was added a solution of NaNO2 (470 mg, 6.80 mmol) in H2O (14 mL). The reaction mixture was stirred at 0 °C for 30 min and a solution of CuCl (644 mg, 6.51 mmol) in conc. HCl (16 mL) was added. The mixture was allowed to warm to room temperature and stirred for additional 24 h. Saturated NaHCO3 was slowly added to the mixture until no gas was generated. The organic phase was extracted with CH2Cl2 (3 x 50 mL), washed with brine, dried over anhydrous MgSO4, and concentrated under reduced pressure. The resulting residue was purified by column chromatography on silica gel (EtOAc/hexane = 1:1) to give 5-chloroquinoline 2d (579 mg, 68percent)
Reference: [1] Bioorganic and medicinal chemistry, 2002, vol. 10, # 8, p. 2611 - 2623
[2] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 5, p. 1472 - 1476
[3] Patent: WO2016/86200, 2016, A1, . Location in patent: Page/Page column 235
  • 4
  • [ 578-67-6 ]
  • [ 635-27-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2017, vol. 60, # 4, p. 1343 - 1361
[2] Patent: WO2017/31255, 2017, A1, . Location in patent: Paragraph 0074; 0075
  • 5
  • [ 108-42-9 ]
  • [ 504-63-2 ]
  • [ 612-61-3 ]
  • [ 635-27-8 ]
Reference: [1] Russian Journal of General Chemistry, 2015, vol. 85, # 12, p. 2725 - 2727[2] Zh. Obshch. Khim., 2015, vol. 85, # 12, p. 1993 - 1995,3
  • 6
  • [ 108-42-9 ]
  • [ 56-81-5 ]
  • [ 635-27-8 ]
Reference: [1] RSC Advances, 2014, vol. 4, # 41, p. 21456 - 21464
  • 7
  • [ 108-42-9 ]
  • [ 56-81-5 ]
  • [ 612-61-3 ]
  • [ 635-27-8 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1893, vol. <2> 48, p. 263
[2] Journal fuer Praktische Chemie (Leipzig), 1893, vol. <2> 48, p. 283
[3] Chemische Berichte, 1885, vol. 18, p. 2941
[4] Chemische Berichte, 1884, vol. 17, p. 927
[5] Journal of the Chemical Society, 1947, p. 437,44
  • 8
  • [ 635-27-8 ]
  • [ 59412-12-3 ]
Reference: [1] Bioorganic and medicinal chemistry, 2002, vol. 10, # 8, p. 2611 - 2623
[2] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 5, p. 1472 - 1476
[3] Patent: WO2016/54491, 2016, A1,
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 635-27-8 ]

Chlorides

Chemical Structure| 78941-95-4

[ 78941-95-4 ]

5-Chloro-8-methylquinoline

Similarity: 0.98

Chemical Structure| 4964-77-6

[ 4964-77-6 ]

5,7-Dichloroquinoline

Similarity: 0.97

Chemical Structure| 612-57-7

[ 612-57-7 ]

6-Chloroquinoline

Similarity: 0.96

Chemical Structure| 68050-37-3

[ 68050-37-3 ]

5-Chloroquinolin-2-amine

Similarity: 0.92

Chemical Structure| 5470-75-7

[ 5470-75-7 ]

6-Chloroquinolin-8-amine

Similarity: 0.92

Related Parent Nucleus of
[ 635-27-8 ]

Quinolines

Chemical Structure| 78941-95-4

[ 78941-95-4 ]

5-Chloro-8-methylquinoline

Similarity: 0.98

Chemical Structure| 4964-77-6

[ 4964-77-6 ]

5,7-Dichloroquinoline

Similarity: 0.97

Chemical Structure| 612-57-7

[ 612-57-7 ]

6-Chloroquinoline

Similarity: 0.96

Chemical Structure| 68050-37-3

[ 68050-37-3 ]

5-Chloroquinolin-2-amine

Similarity: 0.92

Chemical Structure| 5470-75-7

[ 5470-75-7 ]

6-Chloroquinolin-8-amine

Similarity: 0.92