Home Cart 0 Sign in  

[ CAS No. 4506-45-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4506-45-0
Chemical Structure| 4506-45-0
Structure of 4506-45-0 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 4506-45-0 ]

Related Doc. of [ 4506-45-0 ]

Alternatived Products of [ 4506-45-0 ]
Product Citations

Product Details of [ 4506-45-0 ]

CAS No. :4506-45-0 MDL No. :MFCD06739601
Formula : C8H5ClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :NQAMSLASTWZONN-UHFFFAOYSA-N
M.W : 184.58 Pubchem ID :7176209
Synonyms :

Calculated chemistry of [ 4506-45-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.8
TPSA : 54.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.03
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 1.85
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 1.62

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.26
Solubility : 1.01 mg/ml ; 0.00547 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.726 mg/ml ; 0.00393 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.851 mg/ml ; 0.00461 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 4506-45-0 ]

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:

Application In Synthesis of [ 4506-45-0 ]

* 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 [ 4506-45-0 ]
Recommend Products
Same Skeleton Products

Technical Information

• Acyl Group Substitution • Alkyl Halide Occurrence • Appel Reaction • Arndt-Eistert Homologation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Bouveault-Blanc Reduction • Bucherer-Bergs Reaction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Catalytic Hydrogenation • Chugaev Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Chaykovsky Reaction • Corey-Fuchs Reaction • Corey-Kim Oxidation • Dess-Martin Oxidation • Ester Cleavage • Fischer Indole Synthesis • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Hantzsch Dihydropyridine Synthesis • Henry Nitroaldol Reaction • Hiyama Cross-Coupling Reaction • Horner-Wadsworth-Emmons Reaction • Hunsdiecker-Borodin Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Jones Oxidation • Julia-Kocienski Olefination • Kinetics of Alkyl Halides • Knoevenagel Condensation • Kumada Cross-Coupling Reaction • Leuckart-Wallach Reaction • Martin's Sulfurane Dehydrating Reagent • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mitsunobu Reaction • Moffatt Oxidation • Mukaiyama Aldol Reaction • Nozaki-Hiyama-Kishi Reaction • Oxidation of Alcohols by DMSO • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Alcohols • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Preparation of Carboxylic Acids • Prins Reaction • Reactions of Alcohols • Reactions of Aldehydes and Ketones • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Carboxylic Acids • Reactions with Organometallic Reagents • Reformatsky Reaction • Ritter Reaction • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Sharpless Olefin Synthesis • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Stetter Reaction • Stille Coupling • Stobbe Condensation • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Swern Oxidation • Tebbe Olefination • Ugi Reaction • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction
Historical Records

Related Functional Groups of
[ 4506-45-0 ]

Aryls

Chemical Structure| 56961-33-2

[ 56961-33-2 ]

3-Chloro-5-methylbenzoic acid

Similarity: 1.00

Chemical Structure| 7499-07-2

[ 7499-07-2 ]

4-Chloro-2-methylbenzoic acid

Similarity: 1.00

Chemical Structure| 51-36-5

[ 51-36-5 ]

3,5-Dichlorobenzoic acid

Similarity: 0.98

Chemical Structure| 535-80-8

[ 535-80-8 ]

3-Chlorobenzoic acid

Similarity: 0.98

Chemical Structure| 74-11-3

[ 74-11-3 ]

4-Chlorobenzoic acid

Similarity: 0.98

Chlorides

Chemical Structure| 56961-33-2

[ 56961-33-2 ]

3-Chloro-5-methylbenzoic acid

Similarity: 1.00

Chemical Structure| 7499-07-2

[ 7499-07-2 ]

4-Chloro-2-methylbenzoic acid

Similarity: 1.00

Chemical Structure| 51-36-5

[ 51-36-5 ]

3,5-Dichlorobenzoic acid

Similarity: 0.98

Chemical Structure| 535-80-8

[ 535-80-8 ]

3-Chlorobenzoic acid

Similarity: 0.98

Chemical Structure| 74-11-3

[ 74-11-3 ]

4-Chlorobenzoic acid

Similarity: 0.98

Aldehydes

Chemical Structure| 153203-80-6

[ 153203-80-6 ]

3,5-Dichloro-4-formylbenzoic acid

Similarity: 0.86

Chemical Structure| 74733-26-9

[ 74733-26-9 ]

Methyl 3-chloro-4-formylbenzoate

Similarity: 0.83

Chemical Structure| 1465327-51-8

[ 1465327-51-8 ]

Ethyl 3-chloro-4-formylbenzoate

Similarity: 0.81

Chemical Structure| 1044920-98-0

[ 1044920-98-0 ]

Methyl 4-chloro-3-formylbenzoate

Similarity: 0.81

Chemical Structure| 103426-20-6

[ 103426-20-6 ]

3-Chloro-5-methylbenzaldehyde

Similarity: 0.77

Carboxylic Acids

Chemical Structure| 56961-33-2

[ 56961-33-2 ]

3-Chloro-5-methylbenzoic acid

Similarity: 1.00

Chemical Structure| 7499-07-2

[ 7499-07-2 ]

4-Chloro-2-methylbenzoic acid

Similarity: 1.00

Chemical Structure| 51-36-5

[ 51-36-5 ]

3,5-Dichlorobenzoic acid

Similarity: 0.98

Chemical Structure| 535-80-8

[ 535-80-8 ]

3-Chlorobenzoic acid

Similarity: 0.98

Chemical Structure| 74-11-3

[ 74-11-3 ]

4-Chlorobenzoic acid

Similarity: 0.98

; ;