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[ CAS No. 34338-96-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 34338-96-0
Chemical Structure| 34338-96-0
Chemical Structure| 34338-96-0
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Product Details of [ 34338-96-0 ]

CAS No. :34338-96-0 MDL No. :MFCD00082583
Formula : C6H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OHMBHFSEKCCCBW-WDSKDSINSA-N
M.W : 118.17 Pubchem ID :6950288
Synonyms :

Calculated chemistry of [ 34338-96-0 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 33.28
TPSA : 40.46 Ų

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) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 0.44
Log Po/w (WLOGP) : 0.53
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : 0.43
Consensus Log Po/w : 0.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.65
Solubility : 26.3 mg/ml ; 0.223 mol/l
Class : Very soluble
Log S (Ali) : -0.86
Solubility : 16.4 mg/ml ; 0.139 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.36
Solubility : 51.7 mg/ml ; 0.438 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.07

Safety of [ 34338-96-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 34338-96-0 ]

* 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 [ 34338-96-0 ]

[ 34338-96-0 ] Synthesis Path-Downstream   1~85

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  • <i>O</i>1,<i>O</i>6-bis-methanesulfonyl-<i>L</i>-2,3;4,5-dianhydro-iditol [ No CAS ]
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  • Octanoic acid (1R,4S)-4-hydroxy-1-methyl-pentyl ester [ No CAS ]
  • Octanoic acid (1R,4R)-1-methyl-4-octanoyloxy-pentyl ester [ No CAS ]
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YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; at -20 - 0℃;Inert atmosphere; General procedure: MsCl (7.83 mL, 101 mmol, 4.0 equiv) was added dropwise to a solnof diol 5 (3.00 g, 25.3 mmol, 1.0 equiv) and Et3N (21.2 mL, 152 mmol, 6.0 equiv) in CH2Cl2 (50 mL) at -20 C. The soln was thenallowed to warm to 0 C over 1 h before the reaction was quenchedwith 1 M aq HCl (100 mL). The mixture was extracted with CH2Cl2(3 × 100 mL), and the organic layers were combined, washed withbrine (100 mL), dried (MgSO4), filtered, and concentrated to givethe desired bismesylated intermediate as a viscous oil that was used immediately without further purification.
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  • L(+)-3-acetoxy-butyric acid [ No CAS ]
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  • MsX [ No CAS ]
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  • 5-acetoxy-2-hexanol [ No CAS ]
  • Acetic acid (R)-4-acetoxy-1-methyl-pentyl ester [ No CAS ]
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  • 1,2-bis-[(R,R)-2,5-dimethylphospholan-1-yl]-3,3-dichlorocyclopropene [ No CAS ]
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  • 1,2-bis-[(R,R)-2,5-dimethylphospholan-1-yl]-cyclobut-1-ene-3,4-dione [ No CAS ]
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  • 1-benzyl-3,4-bis-[(R,R)-2,5-dimethylphospholan-1-yl]-pyrrol-2,5-dione [ No CAS ]
  • 32
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  • 3,4-bis-[(R,R)-2,5-dimethylphospholan-1-yl]-1-[(R)-1-phenylethyl]-pyrrol-2,5-dione [ No CAS ]
  • 33
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  • 3,4-bis-[(R,R)-2,5-dimethylphospholan-1-yl]-1-[(S)-1-phenylethyl]-pyrrol2,5-dione [ No CAS ]
  • 37
  • [ 34338-96-0 ]
  • meso-2,5-dimethyl-1-trimethylsilylphospholane [ No CAS ]
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  • (2R,5R)-2,5-dimethyl-1-ethoxycarbonylmethyl-1-phenylphospholanium bromide [ No CAS ]
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  • C11H14N2Br2 [ No CAS ]
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  • [ 834880-36-3 ]
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  • benzylidene-(2,5-dimethyl-pyrrolidin-1-yl)-amine [ No CAS ]
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  • (S)-6,6'-[(2R,5R)-hexadioxy]-2,2'-bis(diphenylphosphino)biphenyl [ No CAS ]
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  • (S)-6,6'-[(2R,5R)-hexadioxy]-2,2'-bis(diphenylphosphoryl)biphenyl [ No CAS ]
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  • 2-bromo-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethane [ No CAS ]
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  • 2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-ethylaminobenzene [ No CAS ]
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  • 1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(pyrrolidin-1-yl)ethane [ No CAS ]
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  • 1,2-bis[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]benzene [ No CAS ]
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  • 1-amino-2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethane hydrochloride [ No CAS ]
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  • [ 70144-18-2 ]
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  • 1,2-bis[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethane [ No CAS ]
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  • 73
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  • trans-(3R,4S)-3-[benzyl(benzyloxycarbonyl)amino]-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(benzyloxymethyl)azetidin-2-one [ No CAS ]
  • 75
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  • 2-[2-((2R,5R)-dimethylphospholan-1-yl)phenyl]-(4S,6S)-dimethyl-[1,3]dioxane [ No CAS ]
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  • 78
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  • (2R,5R)-2,5-dimethylsulfolane [ No CAS ]
  • 79
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  • ((2R,5R)-hexane-2,5-diyl)bis(diphenylphosphane) [ No CAS ]
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  • cis,trans-4,7-dimethyl-1,3,2-dioxathiepane 2-oxide [ No CAS ]
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