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Chemistry
Heterocyclic Building Blocks
Thiophenes
2-thienyl
2,5-Dibromo-3-butylthiophene
Chemistry
Material Science
Heterocyclic Building Blocks
Organic Building Blocks Electronic Materials
Thiophenes
Bromides Aliphatic Chain Hydrocarbons Organic Light-Emitting Diode (OLED) Materials
2-thienyl
n-butyl 2,5-dibromothiophene dibromo

[ CAS No. 116971-10-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 116971-10-9
Chemical Structure| 116971-10-9
Chemical Structure| 116971-10-9
Structure of 116971-10-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 116971-10-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 116971-10-9 ]

Product Details of [ 116971-10-9 ]

CAS No. :116971-10-9 MDL No. :MFCD00672012
Formula : C8H10Br2S Boiling Point : -
Linear Structure Formula :- InChI Key :YRSQCQUZWSQKKU-UHFFFAOYSA-N
M.W : 298.04 Pubchem ID :600361
Synonyms :

Calculated chemistry of [ 116971-10-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.11
TPSA : 28.24 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.08
Log Po/w (XLOGP3) : 5.53
Log Po/w (WLOGP) : 4.62
Log Po/w (MLOGP) : 4.05
Log Po/w (SILICOS-IT) : 5.27
Consensus Log Po/w : 4.51

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.31
Solubility : 0.00146 mg/ml ; 0.0000049 mol/l
Class : Moderately soluble
Log S (Ali) : -5.88
Solubility : 0.00039 mg/ml ; 0.00000131 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.96
Solubility : 0.00325 mg/ml ; 0.0000109 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.96

Safety of [ 116971-10-9 ]

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

Tags: 116971-10-9 synthesis path| 116971-10-9 SDS| 116971-10-9 COA| 116971-10-9 purity| 116971-10-9 application| 116971-10-9 NMR| 116971-10-9 COA| 116971-10-9 structure

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