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[ CAS No. 108448-77-7 ] {[proInfo.proName]}

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Chemical Structure| 108448-77-7
Chemical Structure| 108448-77-7
Structure of 108448-77-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 108448-77-7 ]

CAS No. :108448-77-7 MDL No. :MFCD00151762
Formula : C10H17NO2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 215.31 Pubchem ID :-
Synonyms :
Chemical Name :(3aR,6S,7aS)-8,8-Dimethylhexahydro-1H-3a,6-methanobenzo[c]isothiazole 2,2-dioxide

Calculated chemistry of [ 108448-77-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.0
TPSA : 54.55 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 1.54
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 1.2
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 1.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.15
Solubility : 1.54 mg/ml ; 0.00716 mol/l
Class : Soluble
Log S (Ali) : -2.29
Solubility : 1.09 mg/ml ; 0.00507 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.37
Solubility : 0.927 mg/ml ; 0.00431 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.84

Safety of [ 108448-77-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 108448-77-7 ]

* 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.

  • Upstream synthesis route of [ 108448-77-7 ]
  • Downstream synthetic route of [ 108448-77-7 ]

[ 108448-77-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 108448-77-7 ]
  • [ 107869-45-4 ]
YieldReaction ConditionsOperation in experiment
32 mg With NADP In aq. phosphate buffer at 20℃; Enzymatic reaction To isolate compounds 17, a large scale reaction (250 mE) was set up with P450 mutant III-H2 (2 tM) in 50 mM phosphate buffer (pH 8.0) in the presence of (+)-10,2- camphorsultam (54 mg, final conc.: 1 mM), PTDH at 2 tM, NADP at 150 tM, and sodium phosphite at 50 mM. The mixture was stirred overnight at room temperature. After removal of the enzyme through filtration, the filtrate was loaded on a Cl 8 resin column and the hydroxylated products eluted with acetonitrile. The eluate was dried with Na2504, concentrated in vacuum, and purified by flash chromatography (gradient from 10 to 40percent ethyl acetate in hexanes) to afford 17 (32 mg). Compound 17 (camphorsulfonimine). ‘H NMR (500 MHz, CDC13): ?=0.92 (s, 3 H), 1.13 (s, 3 H), 1.50 (m,1H),1.83(m,1H),2.07-2.15(m,2H),2.30(m,1H),2.43 (d, 1 H, J=18.8 Hz), 2.82 (m, 1 H), 3.02 (d, 1 H, J=13.2 Hz), 3.23 (d, 1 H, J=13.2 Hz); ‘3C NMR (100 MHz, CDC13):?=18.9, 19.4, 26.6, 28.3, 35.9, 44.5, 47.9, 49.4, 64.5, 195.1; MS (ESI) calcd for C,QH,6N025 [M+H]/z: 214.09. found:214.42.
Reference： [1] Patent: US9273342, 2016, B2, . Location in patent: Page/Page column 45
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