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[ CAS No. 1122-10-7 ] {[proInfo.proName]}

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Chemical Structure| 1122-10-7
Chemical Structure| 1122-10-7
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Product Citations

Product Citations

Sarah M. West ; Duyen K. Tran ; Jiajie Guo , et al. DOI:

Abstract: In this work, we show how N-alkyl substitution affects the chain conformation, electronic structure, and optical and charge transport properties of π-conjugated ladder poly(pyrrolobenzothiazines)s (LPBTs). We found that the π-conjugated backbones of the LPBTs have a donor–acceptor motif, which enabled a small bandgap of 1.5 eV that is unchanged by N-alkyl substitution. We found that partial protonation of the LPBTs in acid solutions resulted in increased backbone flexibility evidenced by thermochromism in solution and planar/nonplanar chain conformational variation with degree of protonation that we saw in density functional theory (DFT) calculations. The average field-effect hole mobility increased from 1.3 × 10[–3] cm2/(V s) in LPBT-Me to 3.1 × 10[–3] cm2/(V s) in LPBT, which can be explained by the increased crystallinity and decreased lattice disorder in LPBT. The results of our investigations of the solution and solid-state properties of the two ladder poly(pyrrolobenzothiazine)s provide new insights into the structure–property relationships of π-conjugated ladder polymers.

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Product Details of [ 1122-10-7 ]

CAS No. :1122-10-7 MDL No. :MFCD00185696
Formula : C4HBr2NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BIKSKRPHKQWJCW-UHFFFAOYSA-N
M.W : 254.86 Pubchem ID :14279
Synonyms :

Calculated chemistry of [ 1122-10-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.61
TPSA : 46.17 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.94
Log Po/w (XLOGP3) : 1.1
Log Po/w (WLOGP) : 0.26
Log Po/w (MLOGP) : 0.56
Log Po/w (SILICOS-IT) : 1.69
Consensus Log Po/w : 0.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.11
Solubility : 1.96 mg/ml ; 0.00771 mol/l
Class : Soluble
Log S (Ali) : -1.66
Solubility : 5.55 mg/ml ; 0.0218 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.5
Solubility : 0.81 mg/ml ; 0.00318 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.45

Safety of [ 1122-10-7 ]

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

Application In Synthesis of [ 1122-10-7 ]

* 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 [ 1122-10-7 ]
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Technical Information

• Acyl Group Substitution • Alkyl Halide Occurrence • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Bucherer-Bergs Reaction • Chan-Lam Coupling Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Fischer Indole Synthesis • General Reactivity • Grignard Reaction • Halogenation • Heat of Combustion • Henry Nitroaldol Reaction • Hiyama Cross-Coupling Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Lawesson's Reagent • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Dihalides • Reformatsky Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Stille Coupling • Stobbe Condensation • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Tebbe Olefination • Ugi Reaction • Wittig Reaction • Wolff-Kishner Reduction
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