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[ CAS No. 134098-70-7 ] {[proInfo.proName]}

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Chemical Structure| 134098-70-7
Chemical Structure| 134098-70-7
Structure of 134098-70-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 134098-70-7 ]

CAS No. :134098-70-7 MDL No. :MFCD00237011
Formula : C23H25NO6 Boiling Point : -
Linear Structure Formula :- InChI Key :VZXQYACYLGRQJU-LJQANCHMSA-N
M.W : 411.45 Pubchem ID :7019703
Synonyms :

Calculated chemistry of [ 134098-70-7 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.35
Num. rotatable bonds : 10
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 110.53
TPSA : 101.93 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.2
Log Po/w (XLOGP3) : 3.5
Log Po/w (WLOGP) : 3.71
Log Po/w (MLOGP) : 2.56
Log Po/w (SILICOS-IT) : 3.32
Consensus Log Po/w : 3.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.23
Solubility : 0.0241 mg/ml ; 0.0000586 mol/l
Class : Moderately soluble
Log S (Ali) : -5.32
Solubility : 0.00195 mg/ml ; 0.00000475 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.74
Solubility : 0.000749 mg/ml ; 0.00000182 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.35

Safety of [ 134098-70-7 ]

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:

Application In Synthesis of [ 134098-70-7 ]

* 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 [ 134098-70-7 ]

[ 134098-70-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 90-34-6 ]
  • (R)-3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-4-(tert-butoxy)-4-oxobutanoic acid [ No CAS ]
  • [ 1375014-04-2 ]
YieldReaction ConditionsOperation in experiment
83% With diisopropyl-carbodiimide; In dichloromethane; at 20℃;Cooling with ice; General procedure: To an ice cooled stirred solution of 8-aminoquinoline (1 or 3, 2.53 mmol) and orthogonally protected amino acid (2.79 mmol) in anhydrous CH2Cl2 (5 mL), DIC (2.79 mmol) was added. The reaction mixture was allowed to attain room temperature and stirring continued for another 4 h. The solvent was removed under reduced pressure to obtain the crude product. Purification by column chromatography on silica gel (100-200 mesh) using 0.6% CH3OH in CH2Cl2 produced 61-68.
  • 2
  • [ 134098-70-7 ]
  • [ CAS Unavailable ]
  • [ 1641530-34-8 ]
YieldReaction ConditionsOperation in experiment
95% Stage #1: (R)-3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-4-(tert-butoxy)-4-oxobutanoic acid With HATU In N,N-dimethyl-formamide at 0℃; for 0.05h; Stage #2: methylamine With N-ethyl-N,N-diisopropylamine In water; N,N-dimethyl-formamide at 20℃; for 1h; tert-bulvi N2-(((’9H-fluoren-9-yl,)rnethoxy,)carbonvl,.)-i-rnethvl-D-asparaginate 1007491 Prepared using General Procedures 7: To (R)-3-((((9H-fluoren-9- yl)methoxy)carbonyl)amino)-4-(tert-butoxy)-4-oxobutanoic acid (205.7 mg, 0.5 mrnol) in DMF (5 mL) at 0°C was added HATU (380 mg, 1.0 mmol). After stirring for 3 mm, DIEA (277 iL, 1.5 mmol) and methylamine (40 wt % in water, 116 jiL, 1.5 mrnol) were added. The reaction mixture was stirred at room temperature for 1 h. The reaction mixture was added to water (75 mL) and the precipitate was filtered and dried to give 201 rng (95%) of tert-butyl N2-(((9H-fluoren-9-yl)methoxy)carbonyl)-A-methy1-D- asparaginate as a colorless semi-solid. LCMS-ESI (ni’z) calculated for C24H28N205:424.2; found 425.2 [M+H],tR= 3.22 mm (Method 16).
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