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Chemistry
Organic Building Blocks
Indoles
2-bromo-6-chlorophenol
4-Bromo-1H-indole-3-carbonitrile
Chemistry
Organic Building Blocks
Heterocyclic Building Blocks
Indoles
Bromides Chlorides Nitriles
2-bromo-6-chlorophenol

[ CAS No. 903131-13-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 903131-13-5
Chemical Structure| 903131-13-5
Structure of 903131-13-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 903131-13-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 903131-13-5 ]

SDS Specification
Alternatived Products of [ 903131-13-5 ]
Product Citations

Product Details of [ 903131-13-5 ]

CAS No. :903131-13-5 MDL No. :MFCD07787361
Formula : C9H5BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :PMIGAISGWPTELT-UHFFFAOYSA-N
M.W : 221.05 Pubchem ID :2763232
Synonyms :

Calculated chemistry of [ 903131-13-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.71
TPSA : 39.58 Ų

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) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 2.46
Log Po/w (WLOGP) : 2.8
Log Po/w (MLOGP) : 1.6
Log Po/w (SILICOS-IT) : 3.15
Consensus Log Po/w : 2.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.107 mg/ml ; 0.000484 mol/l
Class : Soluble
Log S (Ali) : -2.94
Solubility : 0.257 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.23
Solubility : 0.013 mg/ml ; 0.000059 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 903131-13-5 ]

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:

Tags: 903131-13-5 synthesis path| 903131-13-5 SDS| 903131-13-5 COA| 903131-13-5 purity| 903131-13-5 application| 903131-13-5 NMR| 903131-13-5 COA| 903131-13-5 structure

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Isomers
Categories
Chemistry
Organic Building Blocks
Bromides
2-bromo-6-chlorophenol
Chemistry
Organic Building Blocks
Chlorides
2-bromo-6-chlorophenol
Chemistry
Heterocyclic Building Blocks
Indoles
Chemistry
Organic Building Blocks
Nitriles

Technical Information

• Alkyl Halide Occurrence • Blaise Reaction • Catalytic Hydrogenation • Complex Metal Hydride Reductions • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Hydride Reductions • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Preparation of Aldehydes and Ketones • Preparation of Amines • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Dihalides • Ritter Reaction • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Thorpe-Ziegler Reaction
Historical Records

Related Functional Groups of
[ 903131-13-5 ]

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Nitriles

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Related Parent Nucleus of
[ 903131-13-5 ]

Indoles

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