Home Cart 0 Sign in  

[ CAS No. 574-96-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 574-96-9
Chemical Structure| 574-96-9
Structure of 574-96-9 * 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 [ 574-96-9 ]

Related Doc. of [ 574-96-9 ]

Alternatived Products of [ 574-96-9 ]
Product Citations

Product Details of [ 574-96-9 ]

CAS No. :574-96-9 MDL No. :MFCD00092325
Formula : C11H8O2 Boiling Point : No data available
Linear Structure Formula :C10H6(OH)CHO InChI Key :OITQDWKMIPXGFL-UHFFFAOYSA-N
M.W : 172.18 Pubchem ID :443195
Synonyms :

Calculated chemistry of [ 574-96-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.36
TPSA : 37.3 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) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 2.36
Log Po/w (MLOGP) : 1.82
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 2.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.165 mg/ml ; 0.000961 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.18 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.44
Solubility : 0.0622 mg/ml ; 0.000361 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 574-96-9 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
Recommend Products
Same Skeleton Products

Technical Information

• Acidity of Phenols • Alkyl Halide Occurrence • Barbier Coupling Reaction • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Bucherer-Bergs Reaction • Chan-Lam Coupling Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Chaykovsky Reaction • Corey-Fuchs Reaction • Electrophilic Substitution of the Phenol Aromatic Ring • Etherification Reaction of Phenolic Hydroxyl Group • Fischer Indole Synthesis • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Halogenation of Phenols • Hantzsch Dihydropyridine Synthesis • Henry Nitroaldol Reaction • Hiyama Cross-Coupling Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Julia-Kocienski Olefination • Kinetics of Alkyl Halides • Knoevenagel Condensation • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mukaiyama Aldol Reaction • Nozaki-Hiyama-Kishi Reaction • Oxidation of Phenols • Passerini Reaction • Paternò-Büchi Reaction • Pechmann Coumarin Synthesis • Petasis Reaction • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Dihalides • Reformatsky Reaction • Reimer-Tiemann Reaction • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Stetter Reaction • Stobbe Condensation • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Tebbe Olefination • Ugi Reaction • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction
Historical Records

Related Functional Groups of
[ 574-96-9 ]

Aryls

Chemical Structure| 24019-66-7

[ 24019-66-7 ]

3-Allyl-2-hydroxybenzaldehyde

Similarity: 0.98

Chemical Structure| 161876-64-8

[ 161876-64-8 ]

4-Ethyl-2-hydroxybenzaldehyde

Similarity: 0.93

Chemical Structure| 7770-45-8

[ 7770-45-8 ]

4-Hydroxy-1-naphthaldehyde

Similarity: 0.93

Chemical Structure| 69574-07-8

[ 69574-07-8 ]

3,5-Diethyl-4-hydroxybenzaldehyde

Similarity: 0.90

Chemical Structure| 24623-65-2

[ 24623-65-2 ]

3-(tert-Butyl)-2-hydroxybenzaldehyde

Similarity: 0.89

Aldehydes

Chemical Structure| 24019-66-7

[ 24019-66-7 ]

3-Allyl-2-hydroxybenzaldehyde

Similarity: 0.98

Chemical Structure| 161876-64-8

[ 161876-64-8 ]

4-Ethyl-2-hydroxybenzaldehyde

Similarity: 0.93

Chemical Structure| 7770-45-8

[ 7770-45-8 ]

4-Hydroxy-1-naphthaldehyde

Similarity: 0.93

Chemical Structure| 69574-07-8

[ 69574-07-8 ]

3,5-Diethyl-4-hydroxybenzaldehyde

Similarity: 0.90

Chemical Structure| 24623-65-2

[ 24623-65-2 ]

3-(tert-Butyl)-2-hydroxybenzaldehyde

Similarity: 0.89

; ;