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[ CAS No. 109903-35-7 ] {[proInfo.proName]}

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Chemical Structure| 109903-35-7
Chemical Structure| 109903-35-7
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Product Details of [ 109903-35-7 ]

CAS No. :109903-35-7 MDL No. :MFCD00671697
Formula : C8H12N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :CIWNHTXCBHTWRV-UHFFFAOYSA-N
M.W : 200.26 Pubchem ID :2778131
Synonyms :

Calculated chemistry of [ 109903-35-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.39
TPSA : 80.57 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.63
Log Po/w (XLOGP3) : 0.14
Log Po/w (WLOGP) : 1.25
Log Po/w (MLOGP) : 0.12
Log Po/w (SILICOS-IT) : -0.04
Consensus Log Po/w : 0.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.31
Solubility : 9.73 mg/ml ; 0.0486 mol/l
Class : Very soluble
Log S (Ali) : -1.39
Solubility : 8.19 mg/ml ; 0.0409 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.81
Solubility : 0.309 mg/ml ; 0.00154 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 109903-35-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P272-P280-P301+P310+P330-P302+P352-P305+P351+P338-P333+P313-P337+P313-P405-P501 UN#:2811
Hazard Statements:H301-H317-H320 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 109903-35-7 ]

* 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.

  • Downstream synthetic route of [ 109903-35-7 ]

[ 109903-35-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 109903-35-7 ]
  • [ 143321-92-0 ]
  • 2
  • [ 109903-35-7 ]
  • C8H11N3O3S [ No CAS ]
  • 3
  • [ 109903-35-7 ]
  • [ 180058-71-3 ]
YieldReaction ConditionsOperation in experiment
With bromine; sodium hydrogencarbonate; In methanol; dichloromethane; EXAMPLE 48 2,6-Dibromo-<strong>[109903-35-7]4-methylaminosulfonylmethylaniline</strong> To a stirred solution of <strong>[109903-35-7]4-methylaminosulfonylmethylaniline</strong> (10 g) in a mixture of methylene chloride (100 mL) and methanol (200 mL) was added sodium bicarbonate (12.6 g) followed by bromine (16 g) in methylene chloride (80 mL). Then the reaction mixture was evaporated in vacuo and the residue partitioned between ethyl acetate (200 mL) and water (100 mL). The ethyl acetate phase was washed with water and brine then dried and evaporated to give the title compound as a brown solid (17.1 g). mp 155-157 C. 1 H NMR (CDCl3) delta7.4 (s, 2H), 4.6 (bs, 2H), 4.1 (m, 3H), 2.75 (d, 3H).
With bromine; sodium hydrogencarbonate; In methanol; dichloromethane; EXAMPLE 48 2,6-Dibromo-<strong>[109903-35-7]4-methylaminosulfonylmethylaniline</strong> To a stirred solution of <strong>[109903-35-7]4-methylaminosulfonylmethylaniline</strong> (10 g) in a mixture of methylene chloride (100 mL) and methanol (200 mL) was added sodium bicarbonate (12.6 g) followed by bromine (16 g) in methylene chloride (80 mL). Then the reaction mixture was evaporated in vacuo and the residue partitioned between ethyl acetate (200 mL) and water (100 mL). The ethyl acetate phase was washed with water and brine then dried and evaporated to give the title compound as a brown solid (17.1 g). mp 155-157 C. 1 H NMR (CDCL3) delta7.4 (s, 2H), 4.6 (bs, 2H), 4.1 (m, 3H), 2.75 (d, 3H).
With bromine; sodium hydrogencarbonate; In methanol; dichloromethane; EXAMPLE 48 2,6-Dibromo-<strong>[109903-35-7]4-methylaminosulfonylmethylaniline</strong> To a stirred solution of <strong>[109903-35-7]4-methylaminosulfonylmethylaniline</strong> (10 g) in a mixture of methylene chloride (100 mL) and methanol (200 mL) was added sodium bicarbonate (12.6 g) followed by bromine (16 g) in methylene chloride (80 mL). Then the reaction mixture was evaporated in vacuo and the residue partitioned between ethyl acetate (200 mL) and water (100 mL). The ethyl acetate phase was washed with water and brine then dried and evaporated to give the title compound as a brown solid (17.1 g). mp 155-157 C. 1 H NMR (CDCL3) delta 7.4 (s, 2H), 4.6 (bs, 2H), 4.1 (m, 3H), 2.75 (d, 3H).
With bromine; sodium hydrogencarbonate; In methanol; dichloromethane; EXAMPLE 48 2,6-Dibromo-<strong>[109903-35-7]4-methylaminosulfonylmethylaniline</strong> To a stirred solution of <strong>[109903-35-7]4-methylaminosulfonylmethylaniline</strong> (10 g) in a mixture of methylene chloride (100 mL) and methanol (200 mL) was added sodium bicarbonate (12.6 g) followed by bromine (16 g) in methylene. chloride (80 mL). Then the reaction mixture was evaporated in vacuo and the residue partitioned between ethyl acetate (200 mL) and water (100 mL). The ethyl acetate phase was washed with water and brine then dried and evaporated to give the title compound as a brown solid (17.1 g). mp 155-157 C. 1 H NMR (CDCl3) delta7.4 (s, 2H), 4.6 (bs, 2H), 4.1 (m, 3H), 2.75 (d, 3H).
With bromine; sodium hydrogencarbonate; In methanol; dichloromethane; EXAMPLE 48 2,6-Dibromo-<strong>[109903-35-7]4-methylaminosulfonylmethylaniline</strong> To a stirred solution of <strong>[109903-35-7]4-methylaminosulfonylmethylaniline</strong> (10 g) in a mixture of methylene chloride (100 mL) and methanol (200 mL) was added sodium bicarbonate (12.6 g) followed by bromine (16 g) in methylene chloride (80 mL). Then the reaction mixture was evaporated in vacuo and the residue partitioned between ethyl acetate (200 mL) and water (100 mL). The ethyl acetate phase was washed with water and brine then dried and evaporated to give the title compound as a brown solid (17.1 g). mp 155-157 C. 1 H NMR (CDCL3) delta7.4 (s, 2H), 4.6 (bs, 2H), 4.1 (m, 3H), 2.75 (d, 3H).

  • 4
  • [ 109903-35-7 ]
  • 4-Hydrazino-N-methylbenzenemethanesulphonamide hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
C-(4-hydrazino-phenyl)-n-methyl-methanesulfonamide hydrochloride: A solution of sodium nitrite (7.6 g, 110 mmol) in water was added dropwise to a suspension of C-(4-aminophenyl)-N-methyl-methanesulfonamide (20 g, 100 mmol) in concentrated hydrochloric acid (106 mL) at -10 C. The resulting mixture was stirred at -5 C. for 30 minutes and filtered into a pre-cooled flask. The solution was added dropwise to a cooled and stirred solution of tin chloride dihydrate (90.3 g, 400 mmol) in concentrated hydrochloric acid (106 mL) at -5 C. The resulting suspension was warmed to ambient temperature, filtered and the solid product was washed with ether and hexane, dried under vacuum to give the title compound. 1H-NMR (300 MHz, DMSO-d6) delta 10.30 (s, 3H), 7.24 (d, J=8.4 Hz, 2H), 6.94 (d, J=8.4 Hz, 2H), 4.22 (s, 2H), 2.50 (s, 3H). LC-MS (m/z): 216 (M+1)+.
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