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[ CAS No. 953-26-4 ] {[proInfo.proName]}

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Chemical Structure| 953-26-4
Chemical Structure| 953-26-4
Structure of 953-26-4 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Jang, Mingyeong ; Lim, Taeho ; Park, Byoung Yong , et al. DOI: PubMed ID:

Abstract: In this study, we developed a metal-free and highly chemoselective method for the reduction of aromatic nitro compounds. This reduction was performed using tetrahydroxydiboron [B2(OH)4] as the reductant and 4,4'-bipyridine as the organocatalyst and could be completed within 5 min at room temperature. Under optimal conditions, nitroarenes with sensitive functional groups, such as vinyl, ethynyl, carbonyl, and halogen, were converted into the corresponding anilines with excellent selectivity while avoiding the undesirable reduction of the sensitive functional groups.

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Product Details of [ 953-26-4 ]

CAS No. :953-26-4 MDL No. :MFCD00007380
Formula : C11H11NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :PFBQVGXIMLXCQB-VMPITWQZSA-N
M.W : 221.21 Pubchem ID :1268038
Synonyms :

Calculated chemistry of [ 953-26-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.18
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.06
TPSA : 72.12 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 2.82
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 1.4
Log Po/w (SILICOS-IT) : 0.46
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.257 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (Ali) : -3.99
Solubility : 0.0225 mg/ml ; 0.000102 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.36
Solubility : 0.972 mg/ml ; 0.0044 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 953-26-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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Technical Information

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