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[ CAS No. 93-10-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 93-10-7
Chemical Structure| 93-10-7
Chemical Structure| 93-10-7
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Product Details of [ 93-10-7 ]

CAS No. :93-10-7 MDL No. :MFCD00006752
Formula : C10H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LOAUVZALPPNFOQ-UHFFFAOYSA-N
M.W : 173.17 Pubchem ID :7124
Synonyms :

Calculated chemistry of [ 93-10-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.7
TPSA : 50.19 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) : -5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.25
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : 1.93
Log Po/w (MLOGP) : 0.23
Log Po/w (SILICOS-IT) : 1.82
Consensus Log Po/w : 1.57

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.146 mg/ml ; 0.000844 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.0802 mg/ml ; 0.000463 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.07
Solubility : 0.147 mg/ml ; 0.000851 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 93-10-7 ]

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 [ 93-10-7 ]

* 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 [ 93-10-7 ]
  • Downstream synthetic route of [ 93-10-7 ]

[ 93-10-7 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 93-10-7 ]
  • [ 2005-43-8 ]
YieldReaction ConditionsOperation in experiment
75% at 60℃; for 20 h; Schlenk technique Weighing quinoline-2-carboxylic acid (51.9 mg, 0.3 mmol),Sodium carbonate (64.0 mg, 0.6 mmol), NaBr (17.6 mg, 0.3 mmol), tert-butyl hypochlorite (32 μL, 0.3 mmol) into a 25 mL of Schlenk reaction bottle, Then CH2Br2 (2 mL) was added and placed in a 60 °C oil bath for 20 h. After completion of the reaction, the solvent was removed under reduced pressure and eluted with petroleum ether / ethyl acetate.The solvent was separated on a silica gel column, he yield of 2-bromoquinoline was 75percent.
Reference: [1] Patent: CN108586334, 2018, A, . Location in patent: Paragraph 0072-00374
  • 2
  • [ 93-10-7 ]
  • [ 7732-18-5 ]
  • [ 7758-99-8 ]
  • [ 580-18-7 ]
Reference: [1] Patent: US2764587, 1954, ,
  • 3
  • [ 93-10-7 ]
  • [ 6931-17-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 10, p. 2959 - 2962[2] Angew. Chem., 2013, vol. 125, # 10, p. 3031 - 3035,4
  • 4
  • [ 93-10-7 ]
  • [ 1780-17-2 ]
Reference: [1] Organic Letters, 2005, vol. 7, # 17, p. 3609 - 3612
  • 5
  • [ 5470-96-2 ]
  • [ 1780-17-2 ]
  • [ 93-10-7 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1959, vol. 292, p. 682,690
  • 6
  • [ 1613-37-2 ]
  • [ 2973-27-5 ]
  • [ 93-10-7 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1959, vol. 7, p. 925,928
  • 7
  • [ 93-10-7 ]
  • [ 75-03-6 ]
  • [ 4491-33-2 ]
YieldReaction ConditionsOperation in experiment
100% With potassium carbonate In N,N-dimethyl-formamide at 60℃; for 18 h; Inert atmosphere A mixture of quinaldine acid (5) (2.0 g, 11.55 mmol), dried K2CO3 (3.19 g, 23.10 mmol) and anhydrous DMF (24 mL) was stirred until the reagents had been dissolved under an argon atmosphere. Iodoethane (2.77 mL, 34.65 mmol) was added and stirred for 18 h to 60 °C. A 30percent cooled aqueous solution of HCl (30 mL) was added. The medium was neutralized with a saturated solution of NaHCO3 until the gas formation was ceased. Extraction was carried out with ethyl acetate (3x 60 mL). The combined organic phases were washed with brine (30 mL), dried over anhydrous Na2SO4 and concentrated under reduced pressure. The crude residue was purified by silica gel column chromatography by eluting with hexane/AcOEt (8:2) to furnish ester 6 as a translucent oil in quantitative yield. Rf 0.51 (hexane/AcOEt 7:3). IR (neat) νmax/cm-1: 3061, 2982, 2938, 2904, 1714, 1463, 1368, 1312, 1133, 1103, 1016, 844, 774. 1H NMR (400 MHz, CDCl3) δ 7.96-7.94 (m, 1H), 7.85-7.81 (m, 1H), 7.76-7.73 (m, 1H), 7.42-7.36 (m, 2H), 7.22-7.18 (m, 1H), 4.22-4.17 (m, 2H), 1.14-1.10 (m, 3H). 13C NMR (100 MHz, CDCl3) δ 164.9, 147.9, 147.2, 136.8, 130.3, 129.8, 128.9, 128.1, 127.2, 120.6, 61.7, 14.1. HRMS (ESI+) calcd for C12H11NO2 [M+H]+ 202.0868, found 202.0868.
Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 33, p. 3311 - 3315
  • 8
  • [ 93-10-7 ]
  • [ 64-17-5 ]
  • [ 4491-33-2 ]
Reference: [1] Journal of the Chemical Society, 1929, p. 215
[2] Patent: US2008/153871, 2008, A1, . Location in patent: Page/Page column 31-32
[3] European Journal of Medicinal Chemistry, 2009, vol. 44, # 5, p. 2017 - 2029
[4] Turkish Journal of Chemistry, 2012, vol. 36, # 2, p. 233 - 246
[5] Journal of Heterocyclic Chemistry, 2013, vol. 50, # 5, p. 1152 - 1156
  • 9
  • [ 93-10-7 ]
  • [ 4491-33-2 ]
Reference: [1] Chemische Berichte, 1936, vol. 69, p. 2799
[2] Bulletin of the Chemical Society of Japan, 1987, vol. 60, # 8, p. 2891 - 2898
[3] Patent: US5324725, 1994, A,
  • 10
  • [ 19213-72-0 ]
  • [ 93-10-7 ]
  • [ 4491-33-2 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 8, p. 1970 - 1973
  • 11
  • [ 93-10-7 ]
  • [ 4620-34-2 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1988, vol. 24, p. 65 - 67[2] Khimiya Geterotsiklicheskikh Soedinenii, 1988, vol. 24, # 1, p. 77 - 79
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