Home Cart 0 Sign in  

[ CAS No. 134896-34-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 134896-34-7
Chemical Structure| 134896-34-7
Structure of 134896-34-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 134896-34-7 ]

Related Doc. of [ 134896-34-7 ]

Alternatived Products of [ 134896-34-7 ]

Product Details of [ 134896-34-7 ]

CAS No. :134896-34-7 MDL No. :MFCD03427191
Formula : C9H13BO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZDPMWYOVDLDQDT-UHFFFAOYSA-N
M.W : 180.01 Pubchem ID :4219796
Synonyms :

Calculated chemistry of [ 134896-34-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.37
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) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 0.16
Log Po/w (MLOGP) : 0.65
Log Po/w (SILICOS-IT) : -0.09
Consensus Log Po/w : 0.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.1
Solubility : 1.44 mg/ml ; 0.00797 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 0.807 mg/ml ; 0.00448 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.22
Solubility : 1.07 mg/ml ; 0.00597 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 134896-34-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 134896-34-7 ]

* 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 [ 134896-34-7 ]

[ 134896-34-7 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 14508-49-7 ]
  • [ 134896-34-7 ]
  • 2-(2-Propoxyphenyl)pyrazine [ No CAS ]
  • 2
  • [ 1722-12-9 ]
  • [ 134896-34-7 ]
  • [ 134896-36-9 ]
  • 3
  • [ 108381-28-8 ]
  • [ 134896-34-7 ]
  • [ 134896-37-0 ]
  • 4
  • [ 904297-87-6 ]
  • [ 134896-34-7 ]
  • benzoic acid N'-[2-(5-fluoro-2'-propoxy-biphenyl-2-yloxy)-acetyl]-N'-isopropyl-hydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
74% With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; at 90.0℃; for 12h; A solution of benzoic acid N'-[2-(2-bromo-4-fluoro-phenoxy)-acetyl]-N'-isopropyl-hydrazide (50 mg, 0.122 mmol) in DME (3 ml)/2M Na2CO3 (0.215 ml, 0.427 mmol) was treated with <strong>[134896-34-7]2-propoxyphenylboronic acid</strong> (33 mg, 0.183 mmol) and Pd[PPh3]4 (27 mg, 0.0244 mmol) for 12 hours at 90 C. The reaction mixture was partitioned between water and ethyl acetate. The organic layer was washed with brine, dried over sodium sulfate, filtered, and concentrated. The crude was purified first on a silica gel column with a 20-30% ethyl acetate/hexanes gradient and then by RP HPLC to afford the product as a white solid (42 mg, 74%). MS m/e 407.23 (M+H+)
  • 5
  • [ 134896-34-7 ]
  • diethyl (1-bromonaphthalen-2-yl)phosphonate [ No CAS ]
  • (-)-diethyl (1-(2'-propoxyphenyl)-2-naphthyl)phosphonate [ No CAS ]
  • 6
  • [ 134896-34-7 ]
  • diethyl (1-bromonaphthalen-2-yl)phosphonate [ No CAS ]
  • [ 1372202-93-1 ]
  • 7
  • [ 1193-21-1 ]
  • [ 134896-34-7 ]
  • [ 1606169-29-2 ]
  • 8
  • [ 134896-34-7 ]
  • [ 1606169-31-6 ]
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 134896-34-7 ]

Organoboron

Chemical Structure| 1122568-12-0

[ 1122568-12-0 ]

(2-(3-Methoxypropoxy)phenyl)boronic acid

Similarity: 0.98

Chemical Structure| 150145-25-8

[ 150145-25-8 ]

(2,4-Dipropoxyphenyl)boronic acid

Similarity: 0.98

Chemical Structure| 91129-69-0

[ 91129-69-0 ]

2-Butoxyphenylboronic acid

Similarity: 0.95

Chemical Structure| 279262-53-2

[ 279262-53-2 ]

(2-(2-Propoxyethoxy)phenyl)boronic acid

Similarity: 0.95

Chemical Structure| 833486-92-3

[ 833486-92-3 ]

2-Isobutoxyphenylboronic acid

Similarity: 0.95

Aryls

Chemical Structure| 1122568-12-0

[ 1122568-12-0 ]

(2-(3-Methoxypropoxy)phenyl)boronic acid

Similarity: 0.98

Chemical Structure| 150145-25-8

[ 150145-25-8 ]

(2,4-Dipropoxyphenyl)boronic acid

Similarity: 0.98

Chemical Structure| 91129-69-0

[ 91129-69-0 ]

2-Butoxyphenylboronic acid

Similarity: 0.95

Chemical Structure| 279262-53-2

[ 279262-53-2 ]

(2-(2-Propoxyethoxy)phenyl)boronic acid

Similarity: 0.95

Chemical Structure| 833486-92-3

[ 833486-92-3 ]

2-Isobutoxyphenylboronic acid

Similarity: 0.95

Ethers

Chemical Structure| 1122568-12-0

[ 1122568-12-0 ]

(2-(3-Methoxypropoxy)phenyl)boronic acid

Similarity: 0.98

Chemical Structure| 150145-25-8

[ 150145-25-8 ]

(2,4-Dipropoxyphenyl)boronic acid

Similarity: 0.98

Chemical Structure| 91129-69-0

[ 91129-69-0 ]

2-Butoxyphenylboronic acid

Similarity: 0.95

Chemical Structure| 279262-53-2

[ 279262-53-2 ]

(2-(2-Propoxyethoxy)phenyl)boronic acid

Similarity: 0.95

Chemical Structure| 833486-92-3

[ 833486-92-3 ]

2-Isobutoxyphenylboronic acid

Similarity: 0.95