Home Cart 0 Sign in  
X

[ CAS No. 579-75-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 579-75-9
Chemical Structure| 579-75-9
Chemical Structure| 579-75-9
Structure of 579-75-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 579-75-9 ]

Related Doc. of [ 579-75-9 ]

Alternatived Products of [ 579-75-9 ]

Product Details of [ 579-75-9 ]

CAS No. :579-75-9 MDL No. :MFCD00002431
Formula : C8H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ILUJQPXNXACGAN-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :11370
Synonyms :
NSC 3778;O-Methylsalicylic acid;Salicylic acid methyl ether

Calculated chemistry of [ 579-75-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.89
TPSA : 46.53 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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : 1.59
Log Po/w (WLOGP) : 1.39
Log Po/w (MLOGP) : 1.32
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : 1.35

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.06
Solubility : 1.34 mg/ml ; 0.00878 mol/l
Class : Soluble
Log S (Ali) : -2.18
Solubility : 1.01 mg/ml ; 0.00663 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.88
Solubility : 2.0 mg/ml ; 0.0132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.04

Safety of [ 579-75-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 579-75-9 ]

* 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 [ 579-75-9 ]
  • Downstream synthetic route of [ 579-75-9 ]

[ 579-75-9 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 55326-11-9 ]
  • [ 253-82-7 ]
  • [ 579-75-9 ]
  • [ 99933-60-5 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1985, vol. 33, # 4, p. 1351 - 1359
  • 2
  • [ 79442-79-8 ]
  • [ 826-85-7 ]
  • [ 579-75-9 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 747 - 750
  • 3
  • [ 79442-80-1 ]
  • [ 1131-18-6 ]
  • [ 579-75-9 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 747 - 750
  • 4
  • [ 579-75-9 ]
  • [ 6502-22-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1996, vol. 6, # 18, p. 2173 - 2176
  • 5
  • [ 579-75-9 ]
  • [ 3438-16-2 ]
Reference: [1] Proceedings - Indian Academy of Sciences, Section A, 1938, vol. <A> 8, p. 208,212, 213
  • 6
  • [ 579-75-9 ]
  • [ 2786-00-7 ]
YieldReaction ConditionsOperation in experiment
88% With N-iodo-succinimide; [bis(trifluoromethanesulfonyl)imidate](triphenylphosphine)gold(I) In dichloromethane; toluene at 40℃; for 14 h; General procedure: To a stirred solution of the substrate (1 mmol) in CH2Cl2 or (CH2Cl)2 (0.1 M) were added Ph3PAuNTf2 (0.025 mmol, 19 mg; complex Ph3PAuNTf2 toluene, 2:1) followed by N-iodosuccinimide (1.1 mmol, 248 mg). The resulting solution was stirred at r.t. or under reflux until complete conversion of the starting material. After removal of the solvent under reduced pressure, the crude material was purified by flash column chromatography using different gradients of hexanes and EtOAc to obtain the pure desired products.
Reference: [1] Synlett, 2014, vol. 25, # 3, p. 399 - 402
[2] Synthetic Communications, 2007, vol. 37, # 8, p. 1259 - 1265
  • 7
  • [ 579-75-9 ]
  • [ 529-28-2 ]
  • [ 2786-00-7 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 33, p. 11527 - 11536
  • 8
  • [ 579-75-9 ]
  • [ 28896-47-1 ]
  • [ 2786-00-7 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 33, p. 11527 - 11536
  • 9
  • [ 579-75-9 ]
  • [ 31786-45-5 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 4, p. 765 - 768
[2] Journal of Organic Chemistry, 2007, vol. 72, # 9, p. 3419 - 3429
  • 10
  • [ 579-75-9 ]
  • [ 3260-93-3 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 4, p. 765 - 768
[2] Journal of Organic Chemistry, 2007, vol. 72, # 9, p. 3419 - 3429
  • 11
  • [ 579-75-9 ]
  • [ 22775-37-7 ]
Reference: [1] Proceedings - Indian Academy of Sciences, Section A, 1938, vol. <A> 8, p. 208,212, 213
  • 12
  • [ 579-75-9 ]
  • [ 98273-59-7 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 33, p. 11527 - 11536
  • 13
  • [ 579-75-9 ]
  • [ 101084-39-3 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 4, p. 765 - 768
[2] Journal of Organic Chemistry, 2007, vol. 72, # 9, p. 3419 - 3429
  • 14
  • [ 579-75-9 ]
  • [ 114772-40-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 8, p. 2525 - 2547
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 579-75-9 ]

Aryls

Chemical Structure| 606-45-1

[ 606-45-1 ]

Methyl 2-methoxybenzoate

Similarity: 0.98

Chemical Structure| 79383-44-1

[ 79383-44-1 ]

Methyl 2-methoxy-6-methylbenzoate

Similarity: 0.98

Chemical Structure| 67127-91-7

[ 67127-91-7 ]

2,5-Bis(benzyloxy)benzoic acid

Similarity: 0.96

Chemical Structure| 2100-31-4

[ 2100-31-4 ]

2-Propoxybenzoic acid

Similarity: 0.96

Chemical Structure| 81245-24-1

[ 81245-24-1 ]

Methyl 2-methoxy-4-methylbenzoate

Similarity: 0.96

Ethers

Chemical Structure| 606-45-1

[ 606-45-1 ]

Methyl 2-methoxybenzoate

Similarity: 0.98

Chemical Structure| 79383-44-1

[ 79383-44-1 ]

Methyl 2-methoxy-6-methylbenzoate

Similarity: 0.98

Chemical Structure| 67127-91-7

[ 67127-91-7 ]

2,5-Bis(benzyloxy)benzoic acid

Similarity: 0.96

Chemical Structure| 2100-31-4

[ 2100-31-4 ]

2-Propoxybenzoic acid

Similarity: 0.96

Chemical Structure| 81245-24-1

[ 81245-24-1 ]

Methyl 2-methoxy-4-methylbenzoate

Similarity: 0.96

Carboxylic Acids

Chemical Structure| 67127-91-7

[ 67127-91-7 ]

2,5-Bis(benzyloxy)benzoic acid

Similarity: 0.96

Chemical Structure| 2100-31-4

[ 2100-31-4 ]

2-Propoxybenzoic acid

Similarity: 0.96

Chemical Structure| 16094-44-3

[ 16094-44-3 ]

5-(Benzyloxy)-2-hydroxybenzoic acid

Similarity: 0.96

Chemical Structure| 55289-06-0

[ 55289-06-0 ]

3-Methoxy-2-methylbenzoic acid

Similarity: 0.96

Chemical Structure| 6880-04-2

[ 6880-04-2 ]

4-Methoxy-3-methylbenzoic acid

Similarity: 0.96