Home Cart 0 Sign in  
X

[ CAS No. 879-18-5 ] {[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 879-18-5
Chemical Structure| 879-18-5
Chemical Structure| 879-18-5
Structure of 879-18-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 879-18-5 ]

Related Doc. of [ 879-18-5 ]

Alternatived Products of [ 879-18-5 ]

Product Details of [ 879-18-5 ]

CAS No. :879-18-5 MDL No. :MFCD00004002
Formula : C11H7ClO Boiling Point : -
Linear Structure Formula :- InChI Key :NSNPSJGHTQIXDO-UHFFFAOYSA-N
M.W : 190.63 Pubchem ID :70146
Synonyms :

Calculated chemistry of [ 879-18-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.13
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 4.08
Log Po/w (WLOGP) : 3.22
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 3.47
Consensus Log Po/w : 3.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.1
Solubility : 0.0153 mg/ml ; 0.0000803 mol/l
Class : Moderately soluble
Log S (Ali) : -4.14
Solubility : 0.0137 mg/ml ; 0.0000719 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.64
Solubility : 0.00437 mg/ml ; 0.0000229 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.03

Safety of [ 879-18-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 879-18-5 ]

* 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 [ 879-18-5 ]
  • Downstream synthetic route of [ 879-18-5 ]

[ 879-18-5 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 1118-02-1 ]
  • [ 879-18-5 ]
  • [ 81-83-4 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1991, vol. 333, # 5, p. 805 - 808
  • 2
  • [ 86-55-5 ]
  • [ 879-18-5 ]
YieldReaction ConditionsOperation in experiment
100% With thionyl chloride In toluene for 2 h; Reflux General procedure: Method A: Naphthalene-1-carboxylic acid (5.8 mmol) was dissolved in dry hot toluene (40 mL) and thionyl chloride (8.0 mmol) was added. After 2 h of refluxing, solvent and excessive thionyl chloride were evaporated under reduced pressure giving napthalene-1-carbonyl chloride as colourless liquid in quantitative yield. The product forms colourless needles after cooling. Mp. 18–19 °C (26 °C [54]). Naphthalene-1-carbonyl chloride (5.8 mmol), triethylamine (8.7 mmol) and corresponding substituted aniline (5.8 mmol) were dissolved in dry dichloromethane (30 mL) and the mixture was stirred for 12 h at ambient temperature. The solvent was evaporated under reduced pressure, the solid residue washed with 10percent HCl, and the crude product was recrystallized from propan-2-ol with addition of active carbon.
98% for 2 h; Heating / reflux Napthalene-1-carbonyl chloride.; 1-Napthoic acid (1.0 g, 5.81 mmol) dissolved in thionyl chloride (5 ml) and refluxed for 2 hours. Thionyl chloride was removed under reduced pressure, co-evaporated with benzene (2 x 5 mL) to obtain napthalene-1 -carbonyl chloride (1.01 g, 98percent) as a liquid. Since this acid chloride was not very stable, it was used m the next step without further purification and characterization.
Reference: [1] Molecules, 2014, vol. 19, # 7, p. 10386 - 10409
[2] Patent: WO2009/91324, 2009, A1, . Location in patent: Page/Page column 29
[3] Organic Letters, 2005, vol. 7, # 3, p. 367 - 369
[4] Chemische Berichte, 1905, vol. 38, p. 180
[5] Chemische Berichte, 1868, vol. 1, p. 42
[6] Journal fuer Praktische Chemie (Leipzig), 1906, vol. <2> 74, p. 19
[7] Journal of Organic Chemistry, 1982, vol. 47, # 11, p. 2120 - 2125
[8] Tetrahedron, 1987, vol. 43, # 19, p. 4321 - 4328
[9] Tetrahedron, 1988, vol. 44, # 11, p. 3107 - 3118
[10] Journal of Medicinal Chemistry, 1989, vol. 32, # 5, p. 1033 - 1038
[11] Journal of Medicinal Chemistry, 1995, vol. 38, # 16, p. 3094 - 3105
[12] Journal of Organic Chemistry, 1995, vol. 60, # 23, p. 7445 - 7455
[13] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 17, p. 2607 - 2616
[14] Journal of Organic Chemistry, 1999, vol. 64, # 21, p. 7863 - 7870
[15] European Journal of Medicinal Chemistry, 2000, vol. 35, # 7-8, p. 699 - 706
[16] Tetrahedron, 2003, vol. 59, # 10, p. 1791 - 1796
[17] Journal of Medicinal Chemistry, 2004, vol. 47, # 5, p. 1098 - 1109
[18] Journal of Medicinal Chemistry, 2005, vol. 48, # 18, p. 5813 - 5822
[19] Journal of Medicinal Chemistry, 2005, vol. 48, # 25, p. 7919 - 7922
[20] Synthesis, 2005, # 15, p. 2521 - 2526
[21] Journal of the American Chemical Society, 2006, vol. 128, # 1, p. 78 - 79
[22] European Journal of Organic Chemistry, 2000, # 11, p. 2119 - 2133
[23] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 10, p. 2874 - 2878
[24] Patent: US5021458, 1991, A,
[25] Patent: WO2007/7072, 2007, A1, . Location in patent: Page/Page column 27-28
[26] Australian Journal of Chemistry, 2008, vol. 61, # 11, p. 881 - 887
[27] Synthetic Communications, 2008, vol. 38, # 16, p. 2845 - 2856
[28] Patent: WO2004/22539, 2004, A1, . Location in patent: Page 37
[29] Patent: WO2005/61483, 2005, A2, . Location in patent: Page/Page column 33-34
[30] Journal of Medicinal Chemistry, 2009, vol. 52, # 15, p. 4883 - 4891
[31] Bioorganic and Medicinal Chemistry, 2009, vol. 17, # 22, p. 7690 - 7697
[32] Tetrahedron Letters, 2010, vol. 51, # 16, p. 2092 - 2094
[33] Journal of Chemical Research, 2010, # 7, p. 416 - 420
[34] Letters in Drug Design and Discovery, 2010, vol. 7, # 4, p. 265 - 268
[35] Chinese Chemical Letters, 2010, vol. 21, # 10, p. 1149 - 1152
[36] Chemistry - An Asian Journal, 2011, vol. 6, # 5, p. 1163 - 1170
[37] Organic Letters, 2012, vol. 14, # 1, p. 354 - 357
[38] Patent: US2012/95048, 2012, A1, . Location in patent: Page/Page column 20-21
[39] Molecules, 2012, vol. 17, # 6, p. 6415 - 6423
[40] Synthetic Communications, 2012, vol. 42, # 22, p. 3251 - 3260
[41] Chinese Chemical Letters, 2012, vol. 23, # 11, p. 1233 - 1236,4
[42] Journal of the American Chemical Society, 2013, vol. 135, # 14, p. 5308 - 5311
[43] Beilstein Journal of Organic Chemistry, 2013, vol. 9, p. 633 - 640
[44] Journal of the Indian Chemical Society, 2013, vol. 90, # 3, p. 381 - 385
[45] Journal of Medicinal Chemistry, 2013, vol. 56, # 7, p. 3068 - 3077
[46] Heterocycles, 2012, vol. 86, # 2, p. 1583 - 1590
[47] Journal of Chemical Research, 2013, vol. 37, # 7, p. 413 - 416
[48] European Journal of Organic Chemistry, 2013, # 27, p. 6137 - 6145
[49] Chemistry - A European Journal, 2014, vol. 20, # 16, p. 4548 - 4553
[50] Chemistry - A European Journal, 2014, vol. 20, # 31, p. 9739 - 9743
[51] Journal of the Chemical Society of Pakistan, 2013, vol. 35, # 2, p. 449 - 455
[52] Chemistry - A European Journal, 2014, vol. 20, # 32, p. 9902 - 9905
[53] Journal of the American Chemical Society, 2014, vol. 136, # 33, p. 11590 - 11593
[54] Journal of the American Chemical Society, 2014, vol. 136, # 44, p. 15509 - 15512
[55] Organic Letters, 2014, vol. 16, # 24, p. 6412 - 6415
[56] Organic Letters, 2011, vol. 13, # 8, p. 1944 - 1947
[57] Chemistry--A European Journal, 2015, vol. 21, # 1, p. 205 - 209
[58] European Journal of Organic Chemistry, 2015, vol. 2015, # 1, p. 67 - 71
[59] Organic Letters, 2015, vol. 17, # 5, p. 1228 - 1231
[60] Chemical Communications, 2015, vol. 51, # 37, p. 7863 - 7866
[61] Chemistry - A European Journal, 2015, vol. 21, # 26, p. 9364 - 9368
[62] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 19, p. 6418 - 6426
[63] European Journal of Organic Chemistry, 2016, vol. 2016, # 7, p. 1255 - 1259
[64] Angewandte Chemie - International Edition, 2016, vol. 55, # 13, p. 4308 - 4311[65] Angew. Chem., 2016, vol. 128, p. 4380 - 4383,4
[66] Journal of Organic Chemistry, 2016, vol. 81, # 5, p. 2166 - 2173
[67] Chemical Communications, 2016, vol. 52, # 40, p. 6709 - 6711
[68] Organic Letters, 2014, vol. 16, # 21, p. 5644 - 5647
[69] Organic Letters, 2017, vol. 19, # 12, p. 3091 - 3094
[70] Chemical Communications, 2016, vol. 52, # 70, p. 10676 - 10679
[71] Journal of Medicinal Chemistry, 2016, vol. 59, # 21, p. 9942 - 9959
[72] Tetrahedron Letters, 2016, vol. 57, # 48, p. 5372 - 5376
[73] Organic Letters, 2016, vol. 18, # 21, p. 5668 - 5671
[74] Chemical Communications, 2017, vol. 53, # 30, p. 4258 - 4261
[75] Chemistry - A European Journal, 2018, vol. 24, # 10, p. 2360 - 2364
[76] Journal of Organic Chemistry, 2017, vol. 82, # 1, p. 420 - 430
[77] European Journal of Organic Chemistry, 2017, vol. 2017, # 16, p. 2280 - 2289
[78] Journal of Organic Chemistry, 2017, vol. 82, # 10, p. 5046 - 5067
[79] ChemMedChem, 2017, vol. 12, # 12, p. 972 - 985
[80] Advanced Synthesis and Catalysis, 2017, vol. 359, # 11, p. 1947 - 1958
[81] Synthesis (Germany), 2017, vol. 49, # 13, p. 2865 - 2872
[82] Journal of Organic Chemistry, 2017, vol. 82, # 13, p. 6550 - 6567
[83] ACS Medicinal Chemistry Letters, 2017, vol. 8, # 8, p. 824 - 829
[84] Synthesis (Germany), 2017, vol. 49, # 17, p. 3937 - 3944
[85] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 17, p. 4075 - 4081
[86] Organic Letters, 2017, vol. 19, # 19, p. 5304 - 5307
[87] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 24, p. 6267 - 6272
[88] Research on Chemical Intermediates, 2018, vol. 44, # 2, p. 1305 - 1323
[89] Medicinal Chemistry Research, 2018, vol. 27, # 5, p. 1528 - 1537
[90] Organic Letters, 2018, vol. 20, # 10, p. 3132 - 3135
[91] Journal of Organic Chemistry, 2017, vol. 82, # 2, p. 1114 - 1126
[92] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 14, p. 4127 - 4135
[93] Chemical Communications, 2018, vol. 54, # 77, p. 10859 - 10862
[94] Drug Development Research, 2018, vol. 79, # 7, p. 352 - 361
  • 3
  • [ 201230-82-2 ]
  • [ 90-14-2 ]
  • [ 879-18-5 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 45, p. 16841 - 16844
  • 4
  • [ 90-14-2 ]
  • [ 122-04-3 ]
  • [ 636-98-6 ]
  • [ 879-18-5 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 32, p. 10140 - 10144
  • 5
  • [ 201230-82-2 ]
  • [ 90-11-9 ]
  • [ 879-18-5 ]
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 26, p. 9550 - 9555
  • 6
  • [ 79-37-8 ]
  • [ 86-55-5 ]
  • [ 68-12-2 ]
  • [ 879-18-5 ]
Reference: [1] Patent: US4785019, 1988, A,
  • 7
  • [ 90-14-2 ]
  • [ 100-20-9 ]
  • [ 1711-02-0 ]
  • [ 879-18-5 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 32, p. 10140 - 10144
  • 8
  • [ 3416-93-1 ]
  • [ 86-55-5 ]
  • [ 879-18-5 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 9, p. 3354 - 3357
  • 9
  • [ 56-23-5 ]
  • [ 91-20-3 ]
  • [ 7705-08-0 ]
  • [ 879-18-5 ]
Reference: [1] Zhurnal Obshchei Khimii, 1959, vol. 29, p. 3295,3297; engl. Ausg. S. 3259, 3261
  • 10
  • [ 879-18-5 ]
  • [ 90-14-2 ]
Reference: [1] Nature Chemistry, 2018, vol. 10, # 10, p. 1016 - 1022
[2] Tetrahedron, 1987, vol. 43, # 19, p. 4321 - 4328
  • 11
  • [ 917-54-4 ]
  • [ 879-18-5 ]
  • [ 6301-54-8 ]
Reference: [1] Molecules, 2012, vol. 17, # 6, p. 6415 - 6423
  • 12
  • [ 879-18-5 ]
  • [ 43038-45-5 ]
Reference: [1] Pharmacology, 1996, vol. 52, # 5, p. 314 - 320
[2] Patent: EP1607392, 2005, A1, . Location in patent: Page/Page column 20-21
[3] Journal of Chemical Research, 2013, vol. 37, # 7, p. 413 - 416
[4] Chemistry - A European Journal, 2015, vol. 21, # 26, p. 9550 - 9555
[5] European Journal of Medicinal Chemistry, 2016, vol. 120, p. 97 - 110
[6] Journal of Medicinal Chemistry, 2016, vol. 59, # 21, p. 9942 - 9959
[7] Chemical Research in Toxicology, 2018, vol. 31, # 6, p. 435 - 446
Recommend Products
Same Skeleton Products
Historical Records