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[ CAS No. 1527-89-5 ] {[proInfo.proName]}

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Chemical Structure| 1527-89-5
Chemical Structure| 1527-89-5
Structure of 1527-89-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1527-89-5 ]

CAS No. :1527-89-5 MDL No. :MFCD00001801
Formula : C8H7NO Boiling Point : -
Linear Structure Formula :- InChI Key :KLXSUMLEPNAZFK-UHFFFAOYSA-N
M.W : 133.15 Pubchem ID :73712
Synonyms :

Calculated chemistry of [ 1527-89-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.65
TPSA : 33.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 1.36
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : 1.12
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.9
Solubility : 1.68 mg/ml ; 0.0126 mol/l
Class : Very soluble
Log S (Ali) : -1.66
Solubility : 2.94 mg/ml ; 0.0221 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.58
Solubility : 0.353 mg/ml ; 0.00265 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 1527-89-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1527-89-5 ]

* 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 [ 1527-89-5 ]

[ 1527-89-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1527-89-5 ]
  • [ 80058-84-0 ]
  • N-(4-bromo-2,6-diisopropylphenyl)-3-methoxybenzimidamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
68% Synthesis of N-(4-bromo-2,6-diisopropylphenyl)-3-methoxybenzimidamide One 2 L 3-neck flask was charged with <strong>[80058-84-0]4-bromo-2,6-diisopropylaniline</strong> (19 g, 74.2 mmol) and toluene (200 ml). Trimethylaluminum (2M solution in toluene, 25 ml) was added dropwise into the reaction mixture at 0° C. After the addition was over, the ice bath was removed and reaction mixture was allowed to stir at room temperature (20-25° C.) for 3 hours. 3-methoxybenzonitrile (9.88 g, 74.2 mmol) in toluene (300 ml) was then added into reaction mixture. The reaction mixture was allowed to heated to 80° C. for 17 hours. The reaction mixture was poured slowly into a slurry of 200 gm of celite in 900 ml of a 2:1 mixture of DCM in methanol. The reaction mixture was then filtered and filtrate was evaporated to dryness, the residue was re-suspend with heptane and filtered to yield N-(4-bromo-2,6-diisopropylphenyl)-3-methoxybenzimidamide (19.73 g, 68percent).
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