Home Cart 0 Sign in  
X

[ CAS No. 1521-38-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1521-38-6
Chemical Structure| 1521-38-6
Chemical Structure| 1521-38-6
Structure of 1521-38-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1521-38-6 ]

Related Doc. of [ 1521-38-6 ]

Alternatived Products of [ 1521-38-6 ]

Product Details of [ 1521-38-6 ]

CAS No. :1521-38-6 MDL No. :MFCD00002432
Formula : C9H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :FODBVCSYJKNBLO-UHFFFAOYSA-N
M.W : 182.17 Pubchem ID :15204
Synonyms :

Calculated chemistry of [ 1521-38-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.39
TPSA : 55.76 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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 1.72
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 1.06
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 1.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.2
Solubility : 1.16 mg/ml ; 0.00636 mol/l
Class : Soluble
Log S (Ali) : -2.51
Solubility : 0.567 mg/ml ; 0.00311 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.03
Solubility : 1.72 mg/ml ; 0.00942 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 1521-38-6 ]

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

Application In Synthesis of [ 1521-38-6 ]

* 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 [ 1521-38-6 ]
  • Downstream synthetic route of [ 1521-38-6 ]

[ 1521-38-6 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 1521-38-6 ]
  • [ 66411-55-0 ]
Reference: [1] Journal of the Chemical Society, 1926, p. 2932
  • 2
  • [ 1521-38-6 ]
  • [ 5768-39-8 ]
Reference: [1] Journal of the Chemical Society, 1926, p. 2932
  • 3
  • [ 1521-38-6 ]
  • [ 67984-81-0 ]
Reference: [1] Patent: WO2014/13512, 2014, A1,
[2] Patent: US2015/175532, 2015, A1,
  • 4
  • [ 1521-38-6 ]
  • [ 877-22-5 ]
Reference: [1] Synthesis, 2000, # 2, p. 243 - 246
[2] Journal of the Chemical Society, 1923, vol. 123, p. 3174
  • 5
  • [ 91-16-7 ]
  • [ 124-38-9 ]
  • [ 1521-38-6 ]
YieldReaction ConditionsOperation in experiment
80%
Stage #1: With sodium In toluene
The ortho-metallation reaction is carried out as in Example 1, using different substrates and CO2 as electrophile.
Reference: [1] Angewandte Chemie - International Edition, 2002, vol. 41, # 2, p. 340 - 343
[2] Patent: US6384273, 2002, B1, . Location in patent: Page column 9
  • 6
  • [ 86-51-1 ]
  • [ 1521-38-6 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1987, vol. 24, # 6, p. 1589 - 1594
[2] Journal of the Chemical Society, 1923, vol. 123, p. 3174
[3] Journal of the Chemical Society, 1914, vol. 105, p. 2384
[4] Bulletin de la Societe Chimique de France, 1912, vol. <4> 11, p. 653
[5] Annales Pharmaceutiques Francaises, 1952, vol. 10, p. 276,287
[6] Journal of the Chemical Society, 1926, p. 2932
[7] Journal of the Chemical Society, 1925, vol. 127, p. 197
[8] Journal of the Chemical Society, 1914, vol. 105, p. 2384
[9] Journal of Organic Chemistry, 1955, vol. 20, p. 847
[10] Journal of Pharmaceutical Sciences, 1979, vol. 68, # 9, p. 1116 - 1120
[11] Journal of Labelled Compounds and Radiopharmaceuticals, 2001, vol. 44, p. S547 - S549
[12] Synthetic Communications, 2006, vol. 36, # 5, p. 679 - 683
  • 7
  • [ 91-16-7 ]
  • [ 1521-38-6 ]
Reference: [1] Journal of the American Chemical Society, 1940, vol. 62, p. 1963,1965
  • 8
  • [ 57901-57-2 ]
  • [ 7169-06-4 ]
  • [ 1521-38-6 ]
  • [ 76250-92-5 ]
  • [ 65-85-0 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 6, p. 1057 - 1061
[2] Journal of Organic Chemistry, 1981, vol. 46, # 6, p. 1057 - 1061
  • 9
  • [ 169268-85-3 ]
  • [ 5150-42-5 ]
  • [ 1521-38-6 ]
Reference: [1] Synthetic Communications, 1995, vol. 25, # 14, p. 2121 - 2133
  • 10
  • [ 4463-33-6 ]
  • [ 1521-38-6 ]
Reference: [1] Yakugaku Zasshi, 1927, # 540, p. 25[2] Chem. Zentralbl., 1927, vol. 98, # I, p. 2545
  • 11
  • [ 35030-98-9 ]
  • [ 80-48-8 ]
  • [ 1521-38-6 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1934, vol. <5> 1, p. 653,672
  • 12
  • [ 109-72-8 ]
  • [ 91-16-7 ]
  • [ 60-29-7 ]
  • [ 124-38-9 ]
  • [ 1521-38-6 ]
Reference: [1] Journal of the American Chemical Society, 1940, vol. 62, p. 1963,1965
  • 13
  • [ 110386-96-4 ]
  • [ 1521-38-6 ]
  • [ 7161-73-1 ]
Reference: [1] Chemical and pharmaceutical bulletin, 1987, vol. 35, # 4, p. 1491 - 1496
  • 14
  • [ 60555-93-3 ]
  • [ 7732-18-5 ]
  • [ 142-71-2 ]
  • [ 127-09-3 ]
  • [ 1521-38-6 ]
Reference: [1] Journal of the Chemical Society, 1933, p. 1621,1623[2] Yakugaku Zasshi, 1934, vol. 54, p. 295,300[3] Chem.Abstr., 1935, p. 160
  • 15
  • [ 67-56-1 ]
  • [ 1521-38-6 ]
  • [ 2150-42-7 ]
Reference: [1] Tetrahedron, 2008, vol. 64, # 21, p. 4758 - 4767
[2] Journal of Organic Chemistry, 2008, vol. 73, # 23, p. 9465 - 9468
[3] Journal fuer Praktische Chemie (Leipzig), 1926, vol. <2> 112, p. 63
[4] Journal of Organic Chemistry, 1955, vol. 20, p. 847
[5] Journal of the Chemical Society, 1914, vol. 105, p. 2384
[6] Journal of Pharmaceutical Sciences, 1979, vol. 68, # 9, p. 1116 - 1120
[7] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 4, p. 1297 - 1303
  • 16
  • [ 1521-38-6 ]
  • [ 74-88-4 ]
  • [ 2150-42-7 ]
Reference: [1] Organic Process Research and Development, 2012, vol. 16, # 5, p. 811 - 818
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1521-38-6 ]

Aryls

Chemical Structure| 6342-70-7

[ 6342-70-7 ]

Methyl 2-hydroxy-3-methoxybenzoate

Similarity: 0.98

Chemical Structure| 490-64-2

[ 490-64-2 ]

2,4,5-Trimethoxybenzoic acid

Similarity: 0.96

Chemical Structure| 573-11-5

[ 573-11-5 ]

2,3,4-Trimethoxybenzoic acid

Similarity: 0.94

Chemical Structure| 5653-46-3

[ 5653-46-3 ]

2-Hydroxy-3,4-dimethoxybenzoic acid

Similarity: 0.92

Chemical Structure| 81245-24-1

[ 81245-24-1 ]

Methyl 2-methoxy-4-methylbenzoate

Similarity: 0.92

Ethers

Chemical Structure| 6342-70-7

[ 6342-70-7 ]

Methyl 2-hydroxy-3-methoxybenzoate

Similarity: 0.98

Chemical Structure| 490-64-2

[ 490-64-2 ]

2,4,5-Trimethoxybenzoic acid

Similarity: 0.96

Chemical Structure| 573-11-5

[ 573-11-5 ]

2,3,4-Trimethoxybenzoic acid

Similarity: 0.94

Chemical Structure| 5653-46-3

[ 5653-46-3 ]

2-Hydroxy-3,4-dimethoxybenzoic acid

Similarity: 0.92

Chemical Structure| 81245-24-1

[ 81245-24-1 ]

Methyl 2-methoxy-4-methylbenzoate

Similarity: 0.92

Carboxylic Acids

Chemical Structure| 490-64-2

[ 490-64-2 ]

2,4,5-Trimethoxybenzoic acid

Similarity: 0.96

Chemical Structure| 573-11-5

[ 573-11-5 ]

2,3,4-Trimethoxybenzoic acid

Similarity: 0.94

Chemical Structure| 5653-46-3

[ 5653-46-3 ]

2-Hydroxy-3,4-dimethoxybenzoic acid

Similarity: 0.92

Chemical Structure| 6161-65-5

[ 6161-65-5 ]

2-Methoxy-6-methylbenzoic acid

Similarity: 0.92

Chemical Structure| 579-75-9

[ 579-75-9 ]

2-Methoxybenzoic acid

Similarity: 0.92