Home Cart 0 Sign in  

[ CAS No. 1567218-43-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1567218-43-2
Chemical Structure| 1567218-43-2
Structure of 1567218-43-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1567218-43-2 ]

Related Doc. of [ 1567218-43-2 ]

Alternatived Products of [ 1567218-43-2 ]

Product Details of [ 1567218-43-2 ]

CAS No. :1567218-43-2 MDL No. :MFCD11043444
Formula : C8H11BO3 Boiling Point : -
Linear Structure Formula :- InChI Key :WGKKQSDBNMUTNF-UHFFFAOYSA-N
M.W : 165.98 Pubchem ID :55265593
Synonyms :

Calculated chemistry of [ 1567218-43-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.73
TPSA : 49.69 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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.16
Log Po/w (WLOGP) : -0.32
Log Po/w (MLOGP) : 0.33
Log Po/w (SILICOS-IT) : -0.3
Consensus Log Po/w : 0.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.41 mg/ml ; 0.0145 mol/l
Class : Very soluble
Log S (Ali) : -1.8
Solubility : 2.64 mg/ml ; 0.0159 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.79
Solubility : 2.66 mg/ml ; 0.016 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 1567218-43-2 ]

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:
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1567218-43-2 ]

Organoboron

Chemical Structure| 355836-08-7

[ 355836-08-7 ]

(2-Methoxy-4,6-dimethylphenyl)boronic acid

Similarity: 0.98

Chemical Structure| 127972-00-3

[ 127972-00-3 ]

2-Methoxy-5-methylphenylboronic acid

Similarity: 0.96

Chemical Structure| 190661-29-1

[ 190661-29-1 ]

(2-(Benzyloxy)phenyl)boronic acid

Similarity: 0.92

Chemical Structure| 1236768-61-8

[ 1236768-61-8 ]

(2-(Benzyloxy)-5-methoxyphenyl)boronic acid

Similarity: 0.90

Chemical Structure| 617689-07-3

[ 617689-07-3 ]

(5-Methoxy-2-methylphenyl)boronic acid

Similarity: 0.89

Aryls

Chemical Structure| 355836-08-7

[ 355836-08-7 ]

(2-Methoxy-4,6-dimethylphenyl)boronic acid

Similarity: 0.98

Chemical Structure| 127972-00-3

[ 127972-00-3 ]

2-Methoxy-5-methylphenylboronic acid

Similarity: 0.96

Chemical Structure| 190661-29-1

[ 190661-29-1 ]

(2-(Benzyloxy)phenyl)boronic acid

Similarity: 0.92

Chemical Structure| 1236768-61-8

[ 1236768-61-8 ]

(2-(Benzyloxy)-5-methoxyphenyl)boronic acid

Similarity: 0.90

Chemical Structure| 617689-07-3

[ 617689-07-3 ]

(5-Methoxy-2-methylphenyl)boronic acid

Similarity: 0.89

Ethers

Chemical Structure| 355836-08-7

[ 355836-08-7 ]

(2-Methoxy-4,6-dimethylphenyl)boronic acid

Similarity: 0.98

Chemical Structure| 127972-00-3

[ 127972-00-3 ]

2-Methoxy-5-methylphenylboronic acid

Similarity: 0.96

Chemical Structure| 190661-29-1

[ 190661-29-1 ]

(2-(Benzyloxy)phenyl)boronic acid

Similarity: 0.92

Chemical Structure| 1236768-61-8

[ 1236768-61-8 ]

(2-(Benzyloxy)-5-methoxyphenyl)boronic acid

Similarity: 0.90

Chemical Structure| 617689-07-3

[ 617689-07-3 ]

(5-Methoxy-2-methylphenyl)boronic acid

Similarity: 0.89