Home Cart 0 Sign in  
X

[ CAS No. 20734-71-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 20734-71-8
Chemical Structure| 20734-71-8
Chemical Structure| 20734-71-8
Structure of 20734-71-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 20734-71-8 ]

Related Doc. of [ 20734-71-8 ]

Alternatived Products of [ 20734-71-8 ]

Product Details of [ 20734-71-8 ]

CAS No. :20734-71-8 MDL No. :MFCD18398400
Formula : C7H7NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :JBDBITFUVSELQN-UHFFFAOYSA-N
M.W : 169.13 Pubchem ID :13681359
Synonyms :

Calculated chemistry of [ 20734-71-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.78
TPSA : 75.28 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) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : 0.05
Log Po/w (SILICOS-IT) : -0.8
Consensus Log Po/w : 0.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.592 mg/ml ; 0.0035 mol/l
Class : Soluble
Log S (Ali) : -3.32
Solubility : 0.0807 mg/ml ; 0.000477 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.32
Solubility : 8.0 mg/ml ; 0.0473 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 20734-71-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 20734-71-8 ]

* 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 [ 20734-71-8 ]
  • Downstream synthetic route of [ 20734-71-8 ]

[ 20734-71-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 90-05-1 ]
  • [ 20734-71-8 ]
  • [ 15969-08-1 ]
YieldReaction ConditionsOperation in experiment
29% With nitric acid In dichloromethane at -20 - 20℃; for 2 h; Fuming HNO3 (0.34 mL, 0.008 mmol) was carefully added to a mixture of 2-methoxyphenol (0.886 mL, 0.008 mmol) in anhydrous DCM (10 mL) at -20° C. After stirring for 2 h at RT, the mixture was concentrated under vacuum. Chromatography (10-30percent EtOAc/hexanes) provided 9A12 (400 mg, 29percent) and 2-methoxy-3-nitrophenol (400 mg, 29percent).
Reference: [1] Patent: US2007/93477, 2007, A1, . Location in patent: Page/Page column 27
  • 2
  • [ 90-05-1 ]
  • [ 3251-56-7 ]
  • [ 636-93-1 ]
  • [ 20734-71-8 ]
  • [ 15969-08-1 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1985, vol. 24, p. 1277 - 1279
Same Skeleton Products
Historical Records