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[ CAS No. 4108-88-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 4108-88-7
Chemical Structure| 4108-88-7
Chemical Structure| 4108-88-7
Structure of 4108-88-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 4108-88-7 ]

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Product Details of [ 4108-88-7 ]

CAS No. :4108-88-7 MDL No. :MFCD11171672
Formula : C4H10N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :LPPOVVJDAVMOET-UHFFFAOYSA-N
M.W : 150.20 Pubchem ID :15707376
Synonyms :

Calculated chemistry of [ 4108-88-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.71
TPSA : 71.78 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) : -7.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.6
Log Po/w (XLOGP3) : -0.67
Log Po/w (WLOGP) : -0.01
Log Po/w (MLOGP) : -0.53
Log Po/w (SILICOS-IT) : -1.07
Consensus Log Po/w : -0.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.28
Solubility : 78.3 mg/ml ; 0.521 mol/l
Class : Very soluble
Log S (Ali) : -0.36
Solubility : 65.1 mg/ml ; 0.433 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.13
Solubility : 201.0 mg/ml ; 1.34 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 4108-88-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4108-88-7 ]

* 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 [ 4108-88-7 ]

[ 4108-88-7 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 25676-75-9 ]
  • [ 4108-88-7 ]
  • [ 201230-82-2 ]
  • [ 1211973-71-5 ]
  • 2
  • [ 4108-88-7 ]
  • [ 112581-95-0 ]
  • [ CAS Unavailable ]
  • [ 1211973-82-8 ]
YieldReaction ConditionsOperation in experiment
72% With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; triethylamine In 1,4-dioxane at 100℃; for 4h; Microwave irradiation;
  • 3
  • [ 4108-88-7 ]
  • [ 201230-82-2 ]
  • [ 59734-92-8 ]
  • [ 1211973-53-3 ]
  • 4
  • [ 54008-77-4 ]
  • [ 4108-88-7 ]
  • [ 13939-06-5 ]
  • [ 1253286-68-8 ]
  • 5
  • [ 4108-88-7 ]
  • [ 18469-37-9 ]
  • [ 13939-06-5 ]
  • [ 1253286-64-4 ]
  • 6
  • [ 4108-88-7 ]
  • [ 159622-10-3 ]
  • (1R,2S)-1-tert-butoxycarbonylamino-2-vinyl-cyclopropanecarboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Step lb:A solution of (lR,2S)- l-tert-butoxycarbonylamino-2-vinyl-cyclopropanecarboxylic acid prepared according to the procedure described in WO2000/09558 (8.24 g; 36.3 mmol) in THF (160 mL) was treated with CDI (9.09 g; 54.4 mmol) and heated to reflux for 1 h. The resulting reaction mixture was cooled to rt and treated with Compound la (7.62 g; 50.8 mmol) followed by DBU (8.28 g; 54.4 mmol). After 16 h at rt the reaction mixture was concentrated, the residue was taken up in DCM and washed with a saturated aq solution of KHSO4 (3x). The aq phases were extracted with DCM, the organics were combined, dried over Na2S04 and concentrated in vacuo. The residue was chromatographed on silica gel (eluent: hexane/EtOAc 4: 1) to give Compound lb. LCMS (method F) Rt = 3.21 min; MS (method J): M/z = 358 [M-l ]
A solution of (1 R,25)-l -teit-butoxycarbonylamino-2-vinyl- cyclopropanecarboxylic acid prepared according to the pro-cedure described in W02000/09558 (8.24 g; 36.3 mmol) inTHF (160 mE) was treated with CDI (9.09 g; 54.4 mmol) andheated to reflux for 1 h. The resulting reaction mixture wascooled to it and treated with Compound la (7.62 g; 50.8 mmol) followed by DI3U (8.28 g; 54.4 mmol). Afier 16 hat it the reaction mixture was concentrated, the residue was taken up in DCM and washed with a saturated aq solution ofKHSO4 (3x). The aq phases were extracted with DCM, theorganics were combined, dried over Na2SO4 and concentrated in vacuo. The residue was chromatographed on silicagel (eluent: hexane/EtOAc 4:1) to give Compound lb. LCMS (method F) Rt=3.21 mm; MS (method J): MJz=358 [M?l]
Step 1b: A solution of <strong>[159622-10-3](1R,2S)-1-tert-butoxycarbonylamino-2-vinyl-cyclopropanecarboxylic acid</strong> prepared according to the procedure described in (8.24 g; 36.3 mmol) in THF (160 mL) was treated with CDI (9.09 g; 54.4 mmol) and heated to reflux for 1 h. The resulting reaction mixture was cooled to rt and treated with Compound 1a (7.62 g; 50.8 mmol) followed by DBU (8.28 g; 54.4 mmol). After 16 h at rt the reaction mixture was concentrated, the residue was taken up in DCM and washed with a saturated aq solution of KHSO4 (3x). The aq phases were extracted with DCM, the organics were combined, dried over Na2SO4 and concentrated in vacuo. The residue was chromatographed on silica gel (eluent: hexane/EtOAc 4:1) to give Compound 1b. LCMS (method F) Rt = 3.21 min; MS (method J): M/z = 358 [M-1]
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