Home Cart 0 Sign in  

[ CAS No. 127972-17-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 127972-17-2
Chemical Structure| 127972-17-2
Structure of 127972-17-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 127972-17-2 ]

Related Doc. of [ 127972-17-2 ]

Alternatived Products of [ 127972-17-2 ]

Product Details of [ 127972-17-2 ]

CAS No. :127972-17-2 MDL No. :MFCD06801733
Formula : C14H15BO3 Boiling Point : -
Linear Structure Formula :- InChI Key :AMBDTEZABFLVAD-UHFFFAOYSA-N
M.W : 242.08 Pubchem ID :14631588
Synonyms :

Calculated chemistry of [ 127972-17-2 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.14
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 72.21
TPSA : 49.69 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) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 1.1
Log Po/w (MLOGP) : 1.8
Log Po/w (SILICOS-IT) : 1.26
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.137 mg/ml ; 0.000568 mol/l
Class : Soluble
Log S (Ali) : -3.35
Solubility : 0.107 mg/ml ; 0.000442 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.34
Solubility : 0.011 mg/ml ; 0.0000453 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.3

Safety of [ 127972-17-2 ]

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:

Application In Synthesis of [ 127972-17-2 ]

* 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 [ 127972-17-2 ]
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 127972-17-2 ]

Organoboron

Chemical Structure| 685514-61-8

[ 685514-61-8 ]

(2,3-Dihydrobenzofuran-7-yl)boronic acid

Similarity: 0.95

Chemical Structure| 123291-97-4

[ 123291-97-4 ]

2-Ethoxy-5-methylphenylboronic acid

Similarity: 0.95

Chemical Structure| 146631-00-7

[ 146631-00-7 ]

(4-(Benzyloxy)phenyl)boronic acid

Similarity: 0.92

Chemical Structure| 227305-69-3

[ 227305-69-3 ]

2,3-Dihydrobenzofuran-5-boronic acid

Similarity: 0.90

Chemical Structure| 156682-54-1

[ 156682-54-1 ]

(3-(Benzyloxy)phenyl)boronic acid

Similarity: 0.90

Aryls

Chemical Structure| 123291-97-4

[ 123291-97-4 ]

2-Ethoxy-5-methylphenylboronic acid

Similarity: 0.95

Chemical Structure| 146631-00-7

[ 146631-00-7 ]

(4-(Benzyloxy)phenyl)boronic acid

Similarity: 0.92

Chemical Structure| 156682-54-1

[ 156682-54-1 ]

(3-(Benzyloxy)phenyl)boronic acid

Similarity: 0.90

Chemical Structure| 338454-30-1

[ 338454-30-1 ]

(4-(Benzyloxy)-3-methylphenyl)boronic acid

Similarity: 0.89

Chemical Structure| 847560-49-0

[ 847560-49-0 ]

4-Benzyloxy-2-methylphenylboronic acid

Similarity: 0.89

Ethers

Chemical Structure| 123291-97-4

[ 123291-97-4 ]

2-Ethoxy-5-methylphenylboronic acid

Similarity: 0.95

Chemical Structure| 146631-00-7

[ 146631-00-7 ]

(4-(Benzyloxy)phenyl)boronic acid

Similarity: 0.92

Chemical Structure| 156682-54-1

[ 156682-54-1 ]

(3-(Benzyloxy)phenyl)boronic acid

Similarity: 0.90

Chemical Structure| 338454-30-1

[ 338454-30-1 ]

(4-(Benzyloxy)-3-methylphenyl)boronic acid

Similarity: 0.89

Chemical Structure| 847560-49-0

[ 847560-49-0 ]

4-Benzyloxy-2-methylphenylboronic acid

Similarity: 0.89