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[ CAS No. 35490-90-5 ] {[proInfo.proName]}

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Chemical Structure| 35490-90-5
Chemical Structure| 35490-90-5
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Product Details of [ 35490-90-5 ]

CAS No. :35490-90-5 MDL No. :MFCD10696880
Formula : C7H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :RNEANOJBDLVBRF-UHFFFAOYSA-N
M.W : 155.58 Pubchem ID :22399512
Synonyms :

Calculated chemistry of [ 35490-90-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.24
TPSA : 43.09 ?2

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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 1.9
Consensus Log Po/w : 1.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.668 mg/ml ; 0.0043 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.61 mg/ml ; 0.00392 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.402 mg/ml ; 0.00258 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.02

Safety of [ 35490-90-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 35490-90-5 ]

* 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 [ 35490-90-5 ]
  • Downstream synthetic route of [ 35490-90-5 ]

[ 35490-90-5 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 39885-08-0 ]
  • [ 35490-90-5 ]
YieldReaction ConditionsOperation in experiment
96% With manganese(IV) oxide In diethyl ether for 0.5 h; To prepare this compound, manganese dioxide (13.6 g, 157 mmol) was added to a solution of 2-(amino-6-chlorophenyl)methanol (2.75 g, 17.5 mmol) in 150 mL diethyl ether. The mixture was stirred for 0.5 hours then filtered through celite and rinsed with ethyl acetate. The filtrate was concentrated under reduced pressure to afford 2.62 g(96percent) of 2-amino-6-chlorobenzaldehyde.
85% With manganese(IV) oxide In dichloromethane at 20℃; for 23 h; Inert atmosphere General procedure: To a solution of 1a (1.2?g, 7.61?mmol) in CH2Cl2 (20?mL) was added MnO2 (2.6?g, 30.1?mmol) and stirred at rt under an Ar atmosphere. After 23?h with stirring, the reaction mixture was filtrated and evaporated. The residue was crystallized from AcOEt to give 7a (1.0?g, 85percent) as a yellow needle crystal. Mp 96–97?°C. IR (KBr): 3422, 3315, 1650, 1624, 1542, 1398, 1234, 919, 772?cm?1. 1H NMR (400?MHz, CD3OD) δ: 6.60 (1H, dd, J?=?0.8, 7.6?Hz), 6.68 (1H, td, J?=?0.8, 8.4?Hz), 7.18 (1H, dd, J?=?7.6, 8.4?Hz), 10.41 (1H, d, J?=?0.8?Hz). 13C NMR (100?MHz, CD3OD) δ: 114.6, 117.0, 117.5, 136.7, 140.2, 154.6, 193.3. HRMS (EI) Calcd for C7H6ClNO [M]+: 155.0138. Found: 155.0141.
10% With manganese(IV) oxide In diethyl ether at 20℃; for 6 h; 2.30 g (14.6 mmol) of (2-amino-6-chlorophenyl)methanol prepared in step 1, MnO2 (10 equivalent), and diethylether (50 mL) were mixed together, which was stirred at room temperature for 6 hours.
The reaction mixture was filtered with celite pad, and concentrated under reduced pressure.
The residue was separated by column chromatography (SiO2, eluent:
hexane/CH2Cl2, 5/1->CH2Cl2) to give 2.27 g of the target compound 2-amino-6-chlorobenzaldehyde as a yellow solid (14.6 mmol, yield: 10percent).
1H NMR(300 MHz, CDCl3) δ 10.48 (s, 1H) , 7.17 (t, J=8.2 Hz, 1H), 6.67 (d, J=7.7 Hz, 1H), 6.54 (d, J=8.4 Hz, 1H) , 6.48 (br s, 2H).
Reference： [1] Patent: WO2006/10142, 2006, A2, . Location in patent: Page/Page column 70; 71
[2] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 19, p. 5810 - 5831
[3] ChemistryOpen, 2015, vol. 4, # 2, p. 107 - 110
[4] Patent: US2018/105527, 2018, A1, . Location in patent: Paragraph 0786-0788
[5] Organic and Biomolecular Chemistry, 2016, vol. 14, # 38, p. 8966 - 8970
  • 2
  • [ 6361-22-4 ]
  • [ 35490-90-5 ]
YieldReaction ConditionsOperation in experiment
45 %Spectr. With vasicine In ethylene glycol at 80℃; for 48 h; General procedure: The mixture of nitrocompound (0.5 mmol) and vasicine (0.5 mmol) in ethylene glycol (2 mL) was stirred at 80°C for 24-48 h. Time was not optimized separately for all substrates. After completion of reaction as monitored by TLC, the reaction mixture was cooled to ambient temperature and extracted with ethyl acetate. The ethyl acetate layer was dried under reduced pressure using rotatory evaporator. The crude was chromatographed over silica gel to afford the desired product.
Reference： [1] Tetrahedron Letters, 2016, vol. 57, # 45, p. 5003 - 5008
  • 3
  • [ 6361-22-4 ]
  • [ 35490-90-5 ]
Reference： [1] Australian Journal of Chemistry, 1972, vol. 25, p. 639 - 646
[2] Patent: US2010/331306, 2010, A1, . Location in patent: Page/Page column 38; 39
  • 4
  • [ 387-45-1 ]
  • [ 35490-90-5 ]
Reference： [1] Patent: WO2007/82809, 2007, A1, . Location in patent: Page/Page column 7
  • 5
  • [ 2148-56-3 ]
  • [ 35490-90-5 ]
Reference： [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 19, p. 5810 - 5831
[2] Organic and Biomolecular Chemistry, 2016, vol. 14, # 38, p. 8966 - 8970
  • 6
  • [ 6575-11-7 ]
  • [ 35490-90-5 ]
Reference： [1] Patent: US2018/105527, 2018, A1,
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Technical Information

? Alkyl Halide Occurrence ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Kinetics of Alkyl Halides ? Knoevenagel Condensation ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? Mannich Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stetter Reaction ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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