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[ CAS No. 681128-51-8 ] {[proInfo.proName]}

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Chemical Structure| 681128-51-8
Chemical Structure| 681128-51-8
Structure of 681128-51-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 681128-51-8 ]

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Product Details of [ 681128-51-8 ]

CAS No. :681128-51-8 MDL No. :MFCD02684479
Formula : C10H16FNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :YGWZXQOYEBWUTH-RNFRBKRXSA-N
M.W : 233.24 Pubchem ID :9877997
Synonyms :
Chemical Name :(2R,4R)-1-(tert-Butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylic acid

Calculated chemistry of [ 681128-51-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.42
TPSA : 66.84 ?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) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 1.28
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 0.26
Consensus Log Po/w : 1.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.83
Solubility : 3.46 mg/ml ; 0.0148 mol/l
Class : Very soluble
Log S (Ali) : -2.28
Solubility : 1.22 mg/ml ; 0.00521 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.42
Solubility : 87.7 mg/ml ; 0.376 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.24

Safety of [ 681128-51-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Appel Reaction ? Arndt-Eistert Homologation ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bouveault-Blanc Reduction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chan-Lam Coupling Reaction ? Chugaev Reaction ? Complex Metal Hydride Reductions ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Ester Cleavage ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Jones Oxidation ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? Mannich Reaction ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Passerini Reaction ? Petasis Reaction ? Preparation of Alcohols ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Alcohols ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Reactions of Dihalides ? Reactions with Organometallic Reagents ? Ritter Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Swern Oxidation ? Ugi Reaction ? Vilsmeier-Haack Reaction
Historical Records

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[ 681128-51-8 ]

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