Home Cart 0 Sign in  

[ CAS No. 13246-46-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13246-46-3
Chemical Structure| 13246-46-3
Structure of 13246-46-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 13246-46-3 ]

Related Doc. of [ 13246-46-3 ]

Alternatived Products of [ 13246-46-3 ]

Product Details of [ 13246-46-3 ]

CAS No. :13246-46-3 MDL No. :MFCD00022024
Formula : C21H18O3 Boiling Point : -
Linear Structure Formula :- InChI Key :DMYYTMVFUMDOGC-UHFFFAOYSA-N
M.W : 318.37 Pubchem ID :1809080
Synonyms :

Calculated chemistry of [ 13246-46-3 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.1
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 93.79
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.35
Log Po/w (XLOGP3) : 4.31
Log Po/w (WLOGP) : 4.35
Log Po/w (MLOGP) : 3.43
Log Po/w (SILICOS-IT) : 5.1
Consensus Log Po/w : 4.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.62
Solubility : 0.0076 mg/ml ; 0.0000239 mol/l
Class : Moderately soluble
Log S (Ali) : -4.77
Solubility : 0.00541 mg/ml ; 0.000017 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.65
Solubility : 0.00000713 mg/ml ; 0.0000000224 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.49

Safety of [ 13246-46-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338-P304+P340-P405 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13246-46-3 ]

* 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.

  • Upstream synthesis route of [ 13246-46-3 ]
  • Downstream synthetic route of [ 13246-46-3 ]

[ 13246-46-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 13246-46-3 ]
  • [ 52085-14-0 ]
YieldReaction ConditionsOperation in experiment
72% With zinc(II) chloride In 1,2-dichloro-ethane at 80℃; General procedure: A clean, oven dried 2 dram screw cap vial was charged with ZnCl2 (1.05 equiv) and DCE (1 mL). A solution of ortho-protected phenol (0.15 mmol, 1 equiv) in DCE (0.5 mL) was added via syringe and the reaction stirred at the indicated temperature until starting material was consumed as determined by TLC analysis. The reaction was then diluted with saturated aqueous NH4Cl (20 mL), the layers were separated,and the aqueous phase extracted with CH2Cl2 (3 x 10 mL). The combined organic fractions were washed with saturated aqueous NaCl (20 mL), dried (MgSO4), and concentrated under reduced pressure. The resulting crude material was purified by flash chromatography eluting with hexanes/EtOAc to give the ortho-deprotected phenol 33 mg (72percent) as white solid
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1986, vol. 40, # 5, p. 400 - 401
[2] Chemical and Pharmaceutical Bulletin, 1998, vol. 46, # 2, p. 222 - 230
[3] Tetrahedron Letters, 2012, vol. 53, # 40, p. 5376 - 5379
  • 2
  • [ 100-44-7 ]
  • [ 95-01-2 ]
  • [ 13246-46-3 ]
  • [ 52085-14-0 ]
Reference: [1] Synthetic Communications, 1996, vol. 26, # 3, p. 593 - 601
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 13246-46-3 ]

Aryls

Chemical Structure| 58026-14-5

[ 58026-14-5 ]

4-(Benzyloxy)-2-methoxybenzaldehyde

Similarity: 1.00

Chemical Structure| 32884-23-4

[ 32884-23-4 ]

2-(Benzyloxy)-4-methoxybenzaldehyde

Similarity: 1.00

Chemical Structure| 679428-14-9

[ 679428-14-9 ]

4-(Benzyloxy)-2,6-dimethoxybenzaldehyde

Similarity: 1.00

Chemical Structure| 1476847-50-3

[ 1476847-50-3 ]

2-(Benzyloxy)-6-hydroxy-4-methoxybenzaldehyde

Similarity: 1.00

Chemical Structure| 1352526-75-0

[ 1352526-75-0 ]

2-(Benzyloxy)-4-hydroxybenzaldehyde

Similarity: 1.00

Aldehydes

Chemical Structure| 58026-14-5

[ 58026-14-5 ]

4-(Benzyloxy)-2-methoxybenzaldehyde

Similarity: 1.00

Chemical Structure| 32884-23-4

[ 32884-23-4 ]

2-(Benzyloxy)-4-methoxybenzaldehyde

Similarity: 1.00

Chemical Structure| 679428-14-9

[ 679428-14-9 ]

4-(Benzyloxy)-2,6-dimethoxybenzaldehyde

Similarity: 1.00

Chemical Structure| 1476847-50-3

[ 1476847-50-3 ]

2-(Benzyloxy)-6-hydroxy-4-methoxybenzaldehyde

Similarity: 1.00

Chemical Structure| 1352526-75-0

[ 1352526-75-0 ]

2-(Benzyloxy)-4-hydroxybenzaldehyde

Similarity: 1.00

Ethers

Chemical Structure| 58026-14-5

[ 58026-14-5 ]

4-(Benzyloxy)-2-methoxybenzaldehyde

Similarity: 1.00

Chemical Structure| 32884-23-4

[ 32884-23-4 ]

2-(Benzyloxy)-4-methoxybenzaldehyde

Similarity: 1.00

Chemical Structure| 679428-14-9

[ 679428-14-9 ]

4-(Benzyloxy)-2,6-dimethoxybenzaldehyde

Similarity: 1.00

Chemical Structure| 1476847-50-3

[ 1476847-50-3 ]

2-(Benzyloxy)-6-hydroxy-4-methoxybenzaldehyde

Similarity: 1.00

Chemical Structure| 1352526-75-0

[ 1352526-75-0 ]

2-(Benzyloxy)-4-hydroxybenzaldehyde

Similarity: 1.00