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[ CAS No. 69610-41-9 ] {[proInfo.proName]}

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Chemical Structure| 69610-41-9
Chemical Structure| 69610-41-9
Structure of 69610-41-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 69610-41-9 ]

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Product Details of [ 69610-41-9 ]

CAS No. :69610-41-9 MDL No. :MFCD00274186
Formula : C10H17NO3 Boiling Point : No data available
Linear Structure Formula :(CH3)3COC(O)(NC4H7)C(O)H InChI Key :YDBPZCVWPFMBDH-QMMMGPOBSA-N
M.W : 199.25 Pubchem ID :2734674
Synonyms :
Chemical Name :(S)-1-Boc-2-Formylpyrrolidine

Calculated chemistry of [ 69610-41-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.79
TPSA : 46.61 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 1.16
Log Po/w (WLOGP) : 1.2
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 0.95
Consensus Log Po/w : 1.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.54
Solubility : 5.72 mg/ml ; 0.0287 mol/l
Class : Very soluble
Log S (Ali) : -1.73
Solubility : 3.68 mg/ml ; 0.0185 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.95
Solubility : 22.5 mg/ml ; 0.113 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 69610-41-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 69610-41-9 ]

* 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 [ 69610-41-9 ]

[ 69610-41-9 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 124755-24-4 ]
  • [ 69610-41-9 ]
  • [ 104700-41-6 ]
  • [ 356788-89-1 ]
  • 2
  • [ 30094-28-1 ]
  • [ 69610-41-9 ]
  • [ 61275-22-7 ]
  • [ 873302-79-5 ]
  • [ 873302-78-4 ]
  • 3
  • [ 6216-63-3 ]
  • [ 69610-40-8 ]
  • [ 69610-41-9 ]
YieldReaction ConditionsOperation in experiment
Example 87A (S)-N-Boc-2-Formyl-pyrrolidine STR115 (S)-N-Boc-2-Formyl-pyrrolidine was prepared by Swern oxidation of (S)-N-Boc prolinol (Fluka) according to the conditions described by M. G. B. Drew et al., J. Chem. Soc. Perkin 1, 1998, 1627, for the oxidation of CBZ-prolinol.
  • 4
  • [ 69610-41-9 ]
  • [ 228244-04-0 ]
  • 5
  • [ 69610-41-9 ]
  • [ 745017-94-1 ]
  • 6
  • C18H12F6O8S2 [ No CAS ]
  • [ 69610-41-9 ]
  • [ 1007882-23-6 ]
YieldReaction ConditionsOperation in experiment
90% With ammonium acetate; In dimethyl sulfoxide; at 60℃; for 2h; The compound DSV102 (2.63g) and dimethyl sulfoxide (30ml) were added to a 50ml three-necked flask, and reacted at 30 C for 31 hours.Ammonium acetate (2.31 g), L-Boc guanaldehyde (1.99 g), and reacted at 60 C for 2 h. Add 30ml of anhydrous methanol dropwise, stir at 25 CAt night (14h), suction filtration, solid washing with water (20ml * 3), drying at 80 C under vacuum, to obtain 2.81g solid DSV01, yield 90%,The purity is 96%.
  • 7
  • [ 4072-67-7 ]
  • [ 69610-41-9 ]
  • [ 1007882-23-6 ]
YieldReaction ConditionsOperation in experiment
85% With ammonium acetate; In dimethyl sulfoxide; at 30℃; for 4h; Add to a 100ml two-neck bottleBrominated biphenyl diacetyl(1.98g),Dimethyl sulfoxide (20ml),The reaction was carried out at 25 C for 16 h, and ammonium acetate (2.31 g) was added.L-Boc-prolinal(1.99 g), reacted at 30 C for 4 h.Add 20 ml of anhydrous methanol, 20 ml of water, and stir for 45 min.Filter by suction, wash the solid with water (20ml * 3), vacuum dry at 80 C,Obtained 2.66 g of solid DSV01,The yield is 85%,The purity is 94%.
  • 8
  • [ 24860-53-5 ]
  • [ 69610-41-9 ]
  • [ 1007882-23-6 ]
YieldReaction ConditionsOperation in experiment
82% Add DSV101 (1.54g) to a 50ml three-necked flask,Potassium bromide (0.30 g), dimethyl sulfoxide (10 ml),After reacting at 75 C for 6 h, the temperature was lowered, and ammonium acetate (2.31 g) was added.L-Boc guanylaldehyde (1.99 g) was reacted at 40 C for 5 h. Add 100ml of water,The organic layer was washed with brine (100 ml)Separation by column chromatography2.56g solid DSV01,The yield is 82%.The purity is 95%
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