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[ CAS No. 95-00-1 ] {[proInfo.proName]}

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Chemical Structure| 95-00-1
Chemical Structure| 95-00-1
Structure of 95-00-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 95-00-1 ]

CAS No. :95-00-1 MDL No. :MFCD00008109
Formula : C7H7Cl2N Boiling Point : -
Linear Structure Formula :- InChI Key :SJUKJZSTBBSGHF-UHFFFAOYSA-N
M.W : 176.04 Pubchem ID :1485
Synonyms :

Calculated chemistry of [ 95-00-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.14
TPSA : 26.02 ?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) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 2.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.311 mg/ml ; 0.00177 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.591 mg/ml ; 0.00336 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.67
Solubility : 0.0375 mg/ml ; 0.000213 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 95-00-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2735
Hazard Statements:H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 95-00-1 ]

* 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 [ 95-00-1 ]

[ 95-00-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 4565-31-5 ]
  • [ 95-00-1 ]
  • 5-formyl-thiophene-2-carboxylic acid 2,4-dichlorobenzylamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% To a suspension of 5-Formyl- 2- thiophenecarboxylic acid (2 g, 12.81 mmol) in 50 ml dichloromethane at 0°C, 1-Chlor-N,N,2-trimethylpropinylamin (1.88 g, 14.1 mmol) was added. The mixture was stirred 5 min at 0°C and then was allowed to reach RT and stirred at this temperature for 15 min. To the obtained clear solution, a solution of 2,4-dichlorobenzylamine (2.5 g, 14.1 mmol) and triethylamine (19.2 mmol) in 10 ml dichloromethane were added and the reaction was stirred at RT overnight. The mixture was diluted with dichloromethane and washed with aqueous HCl (0.25 M). The organic layer was dried, filtered off and concentrated under reduced pressure. The obtained residue- 5-Formyl-thiophene-2-carboxylic acid 2,4-dichloro-benzylamide (Intermediate 7)- (3.3g, 82percent) was used in the next step without further purification. 1 H NMR (DMSO-d6, 500 MHz) delta ppm 9.9 (s, 1 H), 9.41 (t, 1 H), 8.07 (d, 1 H), 7.98 (d, 1 H), 7.53 (s, 1 H), 7.49-7.35 (m, 2H), 4.52 (d, 2H). LC/MS (Method 2) Rt = 1.73 min; detected mass: m/z = 360.12 ([M+H]+).
82% Intermediate 7: <strong>[4565-31-5]5-formyl-thiophene-2-carboxylic acid</strong> 2,4-dichlorobenzylamide To a suspension of 5-Formyl- 2- thiophenecarboxylic acid (2 g, 12.81 mmol) in 50 ml dichloromethane at 0°C, 1 -Chlor-N,N,2-trimethylpropinylamin (1 .88 g, 14.1 mmol) was added. The mixture was stirred 5 min at 0°C and then was allowed to reach RT and stirred at this temperature for 15 min. To the obtained clear solution, a solution of 2,4- dichlorobenzylamine (2.5 g, 14.1 mmol) and triethylamine (19.2 mmol) in 10 ml dichloromethane were added and the reaction was stirred at RT overnight. The mixture was diluted with dichloromethane and washed with aqueous HCI (0.25 M). The organic layer was dried, filtered off and concentrated under reduced pressure. The obtained residue- 5-Formyl-thiophene-2-carboxylic acid 2,4-dichloro-benzylamide (Intermediate 7)- (3.3g, 82percent) was used in the next step without further purification. 1 H NMR (DMSO-d6, 500 MHz) delta ppm 9.9 (s, 1 H), 9.41 (t, 1 H), 8.07 (d, 1 H), 7.98 (d, 1 H), 7.53 (s, 1 H), 7.49-7.35 (m, 2H), 4.52 (d, 2H). LC/MS ( Method 2) Rt = 1 .73 min;detected mass: m/z = 360.12 ([M+H]+).
  • 2
  • [ 4565-31-5 ]
  • [ 95-00-1 ]
  • 5-[4-(2,6-dimethyl-pyridin-4-yl)-piperazin-1-ylmethyl]-thiophene-2-carboxylic acid 2,4-dichloro-benzylamide [ No CAS ]
  • 3
  • [ 34622-39-4 ]
  • [ 95-00-1 ]
  • (S)-N-(2,4-dichlorobenzyl)-6-oxopiperidine-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
62% With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃; for 24h; A mixture of <strong>[34622-39-4](S)-6-oxopiperidine-2-carboxylic acid</strong> (1.00 g, 6.99 mmol), 2,4-dichlorobenzylamine (1.48 g, 8.38 mmol) and 3-[(ethylimino)methylene]amino}-N,N-dimethylpropan-1-aminiumchloride (EDCI) (1.61 g, 8.38 mmol), in CH2Cl2 was stirred at r.t. for 24 h. Solvents were evaporated and the mixture was solved in EtOH (40 mL), then Et2O was added (60 mL). The desired product crystalized over night. It was filtered to give a white solid in 62percent yield (1.30 g, 4.32 mmol). mp (EtOH/Et2O) 142-144 °C; TLC Rf (CH2Cl2/MeOH: 96/4) 0.3; 1H NMR (DMSO[d6], 400 MHz): delta ppm 1.56-1.81(m, 3H, CH2CH2CH2CH), 1.86-1.96 (m, 1H, CH2CH2CH2CH), 2.15 (t, J=6.8 Hz, 2H, CH2CH2CH2CH), 3.95 (dd, J= 5.9, 3.0 Hz, 1H,CH2CH2CH2CH), 4.28 (dd, J = 15.8, 5.6 Hz, 1H, NHCH2), 4.37 (dd, J = 15.8, 5.6 Hz, 1H, NHCH2), 7.38 (d, J = 8.3 Hz, 1H, ArH), 7.42 (dd, J = 8.3, 2.1 Hz, 1H, ArH), 7.57 (br d, J = 2.5 Hz, 1H, NHCH), 7.60 (d,J= 2.1 Hz, 1H, ArH), 8.52 (br t, J = 5.8 Hz, 1H, NHCH2); 13C NMR(DMSO[d6],100 MHz): delta ppm 18.9 (CH2), 26.4 (CH2), 31.7 (CH2), 40.2 (CH2), 55.4 (CH), 127.7 (CH), 128.9 (CH), 130.6 (CH), 132.6 (C), 133.3 (C), 135.9 (C), 170.9 (CH), 172.7 (C). Anal. Calcd for C13H14Cl2N2O2: C, 51.85; H, 4.69; N, 9.30. Found: C, 51.82; H, 4.70; N, 9.29percent.
  • 4
  • [ 34622-39-4 ]
  • [ 95-00-1 ]
  • (2S)-(5E)-N-(2,4-dichlorobenzyl)-5-[(dimethylamino)methylene]-6-oxopiperidine-2-carboxamide [ No CAS ]
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