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[ CAS No. 3001-72-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 3001-72-7
Chemical Structure| 3001-72-7
Structure of 3001-72-7 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Chandra, Shambhu Deo ; Gunasekera, Shanal ; Noichl, Benjamin Philipp , et al. DOI:

Abstract: We report a streamlined synthesis of (2S,3R,4R)-4,5-dihydroxy isoleucine (DHIle), an amino acid found in α-amanitin, which appears to be critical for toxicity. This synthetic route is transition metal-free and enables the production of significant quantities of DHIle with suitable protection for use in peptide synthesis. Its incorporation into a cytotoxic amatoxin analog is reported.

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Product Details of [ 3001-72-7 ]

CAS No. :3001-72-7 MDL No. :MFCD00005554
Formula : C7H12N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :SGUVLZREKBPKCE-UHFFFAOYSA-N
M.W : 124.18 Pubchem ID :76349
Synonyms :

Calculated chemistry of [ 3001-72-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.36
TPSA : 15.6 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : -0.17
Log Po/w (WLOGP) : 0.12
Log Po/w (MLOGP) : 1.23
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 0.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.5
Solubility : 39.0 mg/ml ; 0.314 mol/l
Class : Very soluble
Log S (Ali) : 0.3
Solubility : 246.0 mg/ml ; 1.98 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.14
Solubility : 8.91 mg/ml ; 0.0718 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.9

Safety of [ 3001-72-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3267
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 3001-72-7 ]

* 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 [ 3001-72-7 ]

[ 3001-72-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 42897-48-3 ]
  • [ 20197-92-6 ]
  • [ 3001-72-7 ]
  • [ 127931-56-0 ]
YieldReaction ConditionsOperation in experiment
In 1,4-dioxane; EXAMPLE 3 7,8-Dimethoxy-1H-1,2,4-thiadiazolo[3,4-b]quinazolin-5-one-2,2-dioxide. To a stirred slurry of <strong>[20197-92-6]4,5-dimethoxyisatoic anhydride</strong> (4.46 g, 20 mmol) and S-methyl-N-(chloromethanesulfonyl)isothiourea (4.06 g, 20 mmol) in dioxane (30 ml) is added 1,5-diazabicyclo[4.3.0]non-5-ene (2.5 ml). The mixture is refluxed for 4 hr under nitrogen, then cooled and poured into 0.3N aqueous hydrochloric acid. The precipitate is collected by filtration and recrystallized from DMSO to provide the title compound as a light yellow solid, mp >300° C. (445 mg, 7.5percent).
  • 2
  • [ 57641-66-4 ]
  • [ 3001-72-7 ]
  • C11H21N2O2(1+)*Br(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
In ethyl acetate; at 20℃; for 24h; 1,5-diazabicyclo [4.3.0] non-5-ene (lOmmol) was dissolved in 20 mL of ethyl acetate,2-Bromoethoxyethanol (1 Ommo 1) was slowly added dropwise at room temperature, and the reaction was stirred at room temperature for 24 hours to produce a transparent liquid.The solvent was removed by rotary evaporator, washed several times with anhydrous ether, dried under vacuum at 120 C for 24 hours, and the product was liquid at room temperature.
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[ 3001-72-7 ]

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