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[ CAS No. 79101-83-0 ] {[proInfo.proName]}

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Chemical Structure| 79101-83-0
Chemical Structure| 79101-83-0
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Product Details of [ 79101-83-0 ]

CAS No. :79101-83-0 MDL No. :MFCD11501868
Formula : C9H10ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :BOYQWVQNPIZDPU-UHFFFAOYSA-N
M.W : 199.63 Pubchem ID :12744623
Synonyms :

Calculated chemistry of [ 79101-83-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.1
TPSA : 52.32 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) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 2.64
Log Po/w (WLOGP) : 2.03
Log Po/w (MLOGP) : 2.21
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 2.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.224 mg/ml ; 0.00112 mol/l
Class : Soluble
Log S (Ali) : -3.39
Solubility : 0.0814 mg/ml ; 0.000408 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.15 mg/ml ; 0.000753 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 79101-83-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 79101-83-0 ]

* 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 [ 79101-83-0 ]
  • Downstream synthetic route of [ 79101-83-0 ]

[ 79101-83-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 67-56-1 ]
  • [ 14389-06-1 ]
  • [ 20776-67-4 ]
  • [ 79101-83-0 ]
Reference: [1] Angewandte Chemie, 1981, vol. 93, # 10, p. 914 - 915
  • 2
  • [ 79101-83-0 ]
  • [ 74-89-5 ]
  • [ 890707-28-5 ]
YieldReaction ConditionsOperation in experiment
84.8% at 0 - 70℃; for 17.5 - 23 h; EXAMPLE 3Preparation of 2-amino-5-chloro-iV,3-dimethylbenzamideTo a suspension of methyl 2-amino-5-chloro-3-methylbenzoate (i.e. the product of Example 2) (4.03 g, 20.2 mmol) in acetonitrile (12.4 g) was added a solution of methylamine(3.1 g, 0.10 mol) in ethylene glycol (12.4 g). The mixture was heated at 60 °C for 23 h, and EPO <DP n="24"/>then cooled to room temperature. Water (25 mL) was added dropwise, and the resulting slurry was cooled to 5 0C and stirred for 10 minutes at this temperature. The mixture was filtered, and the solids were washed with water (3 x 10 mL), and dried under nitrogen to afford the title compound as white needles, 3.43 g (85.5percent yield).; Step C: Preparation of 2-amino-5-chloro-N,3-dimethylbenzamideThe solution prepared in Step B (96.2 g, 200 mmol) was diluted with acetonitrile (60.0 g) and ethylene glycol (180 g) and dried azeotropically by distilling at atmospheric pressure under a Claisen distillation head to take off -72 mL of volatiles. Then the distillation head was replaced with a dry-ice-cooled condenser, the remaining solution was cooled to 0-5 °C, and methylamine gas (31.1 g, 1000 mmol) was added below the surface of the reaction mixture. The mixture was heated at 70 °C for 17.5 h, and then water (400 mL) was added slowly to precipitate the product. The mixture was cooled slowly to 5 °C, stirred for 15 minutes at this temperature, filtered, and the solids were washed with water and dried under EPO <DP n="25"/>nitrogen to afford the subject compound (36.36 g, 91.5percent yield). HPLC showed 99.3 areapercent purity.
Reference: [1] Patent: WO2006/62978, 2006, A1, . Location in patent: Page/Page column 22-23; 23-24
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