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[ CAS No. 37045-73-1 ] {[proInfo.proName]}

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Chemical Structure| 37045-73-1
Chemical Structure| 37045-73-1
Structure of 37045-73-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 37045-73-1 ]

CAS No. :37045-73-1 MDL No. :MFCD03094037
Formula : C7H10N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :UQRRCQRFQGOHAI-UHFFFAOYSA-N
M.W : 186.23 Pubchem ID :2734262
Synonyms :

Calculated chemistry of [ 37045-73-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.12
TPSA : 80.57 Ų

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) : -7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.69
Log Po/w (XLOGP3) : 0.42
Log Po/w (WLOGP) : 1.54
Log Po/w (MLOGP) : 0.05
Log Po/w (SILICOS-IT) : -0.36
Consensus Log Po/w : 0.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.5
Solubility : 5.93 mg/ml ; 0.0318 mol/l
Class : Very soluble
Log S (Ali) : -1.68
Solubility : 3.9 mg/ml ; 0.0209 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.4
Solubility : 0.735 mg/ml ; 0.00394 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 37045-73-1 ]

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 [ 37045-73-1 ]

* 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.

  • Upstream synthesis route of [ 37045-73-1 ]
  • Downstream synthetic route of [ 37045-73-1 ]

[ 37045-73-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 63228-62-6 ]
  • [ 37045-73-1 ]
YieldReaction ConditionsOperation in experiment
69% With iron; ammonium chloride In methanol; water at 70℃; Inert atmosphere A solution ofN-(3-nitrophenyl)methanesulfonamide (2.6 g, 12.0 mmol, Eq: 1.00), iron (3.38 g, 60.5 mmol, Eq: 5.03) and ammonium chloride (6.48 g, 121 mmol, Eq: 10.1) in methanol (40 mL)/water (20 mL) was heated at 70°C o/n. The reaction mixture was filtered over Celite. The filtrate was concentrated, diluted with ethyl acetate, washed with brine 2x, dried over sodium sulfate, and chromatographed (1 15g Analogix, 20 to 40percent> EtO Ac/hex) to give 1.55 g (69percent>) of desired product as an orange solid.
65.95% With hydrogen In tetrahydrofuran; methanol Step: 3A - 2Synthesis of N-(3-Amino-phenyl)-methanesulfonamide.Procedure:Pd-C was added to a solution of N-(3-Nitro-phenyl)-methanesulfonamide (900mg, 6.5217mmol) in MeOH(10 ml) and THF (10 ml) and the reaction mixture was subjected to hydrogenation overnight. The reaction was monitored by the TLC (50percent EtOAc: hexane). The resulting reaction mixture was filtered through celite, concentrated to afford 800mg (65.95percent yield) of N-(3-Amino-phenyl)-methanesulfonamide.
Reference: [1] Patent: WO2014/6066, 2014, A1, . Location in patent: Paragraph 0235
[2] Patent: WO2012/59932, 2012, A1, . Location in patent: Page/Page column 149-150
[3] ChemMedChem, 2014, vol. 9, # 5, p. 962 - 972
[4] Patent: US2663732, 1950, ,
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  • [ 99-09-2 ]
  • [ 37045-73-1 ]
Reference: [1] Patent: WO2012/59932, 2012, A1,
[2] Patent: WO2014/6066, 2014, A1,
[3] ChemMedChem, 2014, vol. 9, # 5, p. 962 - 972
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  • [ 68621-88-5 ]
  • [ 37045-73-1 ]
Reference: [1] Patent: WO2017/153952, 2017, A1,
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