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[ CAS No. 1184-85-6 ] {[proInfo.proName]}

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Limited Quantity USD 15-60
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3d Animation Molecule Structure of 1184-85-6
Chemical Structure| 1184-85-6
Chemical Structure| 1184-85-6
Structure of 1184-85-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1184-85-6 ]

CAS No. :1184-85-6 MDL No. :MFCD00776277
Formula : C2H7NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :UHNHTTIUNATJKL-UHFFFAOYSA-N
M.W : 109.15 Pubchem ID :97632
Synonyms :

Calculated chemistry of [ 1184-85-6 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 23.49
TPSA : 54.55 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) : -7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.62
Log Po/w (XLOGP3) : -0.67
Log Po/w (WLOGP) : 0.25
Log Po/w (MLOGP) : -1.47
Log Po/w (SILICOS-IT) : -0.79
Consensus Log Po/w : -0.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.03
Solubility : 102.0 mg/ml ; 0.936 mol/l
Class : Very soluble
Log S (Ali) : 0.0
Solubility : 109.0 mg/ml ; 0.997 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.57
Solubility : 29.6 mg/ml ; 0.271 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 1184-85-6 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P210-P233-P370+P378-P303+P361+P353-P403+P235 UN#:1993
Hazard Statements:H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1184-85-6 ]

* 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 [ 1184-85-6 ]
  • Downstream synthetic route of [ 1184-85-6 ]

[ 1184-85-6 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 33675-51-3 ]
  • [ 1184-85-6 ]
  • [ 4298-52-6 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 1, p. 30 - 33
  • 2
  • [ 124-63-0 ]
  • [ 74-89-5 ]
  • [ 1184-85-6 ]
YieldReaction ConditionsOperation in experiment
82% at 0 - 20℃; for 16 h; To a stirred solution of methylamine in EtOH (8M in EtOH, 525 mL, 4.8 eq) at 0°C, methane sulfonyl chloride (100 g, 1.0 eq) was added drop wise and stirred at rt for 16 h. After completion, the solvent was distilled off under vacuum and the residue was diluted with DCM (200 mL). The solid that separated out was filtered off and filtrate was concentrated to obtain product N-methylmethanesulfonamide as orange coloured oil (82 g, percent). 1H NMR (CDC13, 400 MHz): δ 4.819 (brs, 1H), 2.929 (s, 3H), 2.789 (s, 3H).
Reference: [1] Patent: WO2015/38417, 2015, A1, . Location in patent: Page/Page column 82
[2] Journal of Organic Chemistry, 2003, vol. 68, # 13, p. 5300 - 5309
[3] Journal of the Chemical Society, 1955, p. 669,674
[4] Journal of the Chemical Society, 1965, p. 3228 - 3234
[5] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1986, p. 1211 - 1216
[6] Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy, 1980, vol. 36, p. 829 - 834
[7] Journal of Organometallic Chemistry, 1987, vol. 326, p. 281 - 288
[8] Journal of Organic Chemistry, 2008, vol. 73, # 6, p. 2428 - 2431
[9] Organic Letters, 2016, vol. 18, # 9, p. 2280 - 2283
[10] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 3, p. 757 - 760
[11] Organic Letters, 2017, vol. 19, # 6, p. 1434 - 1437
[12] Tetrahedron Letters, 2018, vol. 59, # 23, p. 2299 - 2301
[13] Patent: DE951719, 1954, ,
  • 3
  • [ 124-63-0 ]
  • [ 1184-85-6 ]
YieldReaction ConditionsOperation in experiment
79% With triethylamine In dichloromethane; ethyl acetate Example 74
Methylsulfonamide methyl ester 209:
Methanesulfonyl chloride (19 μL) was added to a solution of amine 205 (58 mg, 0.23 mmol, prepared by Example 107), Et3N (97 μL) and a catalytic amount of DMAP (few crystals) in CH2Cl2 (1.0 mL) at 0° C.
After 30 min the reaction mixture was warmed to room temperature and stirred for an additional 1 h.
Concentration in vacuo followed by flash chromatography of the residue on silica gel (50percent hexanes in ethyl acetate) gave 61 mg (79percent) of the sulfonamide 209. 1H NMR (CDCl3, 300 MHz): δ 6.87 (t, 1H, J=2.3 Hz); 5.08 (d, 1H, J=7.5 Hz); 4.03-3.90 (m, 1H); 3.78 (s, 3H); 3.75-3.45 (m, 4H); 3.14 (s, 3H); 2.95 (dd, 1H, J=5.2, 17.3 Hz); 2.42-2.30 (m, 1H); 1.75-1.55 (m, 2H); 0.95 (t, 3H, J=7.5Hz).
Reference: [1] Patent: US4804654, 1989, A,
[2] Patent: US2004/53999, 2004, A1,
  • 4
  • [ 67-56-1 ]
  • [ 3144-09-0 ]
  • [ 1184-85-6 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 21, p. 5790 - 5793
[2] ACS Catalysis, 2018, vol. 8, # 7, p. 6440 - 6445
[3] Journal of Catalysis, 2017, vol. 347, p. 57 - 62
  • 5
  • [ 36315-01-2 ]
  • [ 1184-85-6 ]
  • [ 120923-37-7 ]
Reference: [1] Patent: US5414084, 1995, A,
  • 6
  • [ 124-63-0 ]
  • [ 121-44-8 ]
  • [ 1184-85-6 ]
Reference: [1] Patent: US5952375, 1999, A,
  • 7
  • [ 593-51-1 ]
  • [ 124-63-0 ]
  • [ 1184-85-6 ]
  • [ 3989-37-5 ]
Reference: [1] Chemische Berichte, 1940, vol. 73, p. 1132
  • 8
  • [ 1184-85-6 ]
  • [ 33675-43-3 ]
  • [ 766-82-5 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 1, p. 30 - 33
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