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[ CAS No. 619-04-5 ] {[proInfo.proName]}

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Chemical Structure| 619-04-5
Chemical Structure| 619-04-5
Structure of 619-04-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 619-04-5 ]

CAS No. :619-04-5 MDL No. :MFCD00002524
Formula : C9H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OPVAJFQBSDUNQA-UHFFFAOYSA-N
M.W :150.17 Pubchem ID :12073
Synonyms :
3,4-Dimethylbenzoic acid

Calculated chemistry of [ 619-04-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.33
TPSA : 37.3 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) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 2.05
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 2.25
Log Po/w (SILICOS-IT) : 2.14
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.598 mg/ml ; 0.00398 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.519 mg/ml ; 0.00345 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.53
Solubility : 0.446 mg/ml ; 0.00297 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.08

Safety of [ 619-04-5 ]

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 [ 619-04-5 ]

* 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 [ 619-04-5 ]
  • Downstream synthetic route of [ 619-04-5 ]

[ 619-04-5 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 619-04-5 ]
  • [ 94416-66-7 ]
Reference: [1] Pest Management Science, 2000, vol. 56, # 10, p. 875 - 881
  • 2
  • [ 619-04-5 ]
  • [ 102-46-5 ]
Reference: [1] Monatshefte fur Chemie, 1996, vol. 127, # 2, p. 185 - 200
[2] Journal of the American Chemical Society, 1990, vol. 112, # 21, p. 7537 - 7540
  • 3
  • [ 619-04-5 ]
  • [ 95-65-8 ]
  • [ 95-64-7 ]
  • [ 87-59-2 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 19, p. 3930 - 3932
  • 4
  • [ 95-47-6 ]
  • [ 124-38-9 ]
  • [ 619-04-5 ]
  • [ 603-79-2 ]
Reference: [1] Journal of the American Chemical Society, 2002, vol. 124, # 38, p. 11379 - 11391
[2] Chemical Communications, 2014, vol. 50, # 92, p. 14360 - 14363
  • 5
  • [ 64-18-6 ]
  • [ 95-47-6 ]
  • [ 619-04-5 ]
  • [ 603-79-2 ]
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 6, p. 959 - 962
  • 6
  • [ 95-47-6 ]
  • [ 124-38-9 ]
  • [ 619-04-5 ]
  • [ 611-01-8 ]
  • [ 603-79-2 ]
Reference: [1] Chemistry Letters, 2006, vol. 35, # 7, p. 820 - 821
[2] Journal of Organic Chemistry, 2010, vol. 75, # 22, p. 7855 - 7862
  • 7
  • [ 321-21-1 ]
  • [ 619-04-5 ]
  • [ 700-85-6 ]
  • [ 4920-95-0 ]
Reference: [1] Advanced Synthesis and Catalysis, 2018, vol. 360, # 14, p. 2644 - 2649
  • 8
  • [ 619-04-5 ]
  • [ 16440-97-4 ]
Reference: [1] Monatshefte fur Chemie, 1996, vol. 127, # 2, p. 185 - 200
  • 9
  • [ 619-04-5 ]
  • [ 16440-98-5 ]
Reference: [1] Monatshefte fur Chemie, 1996, vol. 127, # 2, p. 185 - 200
  • 10
  • [ 619-04-5 ]
  • [ 6966-10-5 ]
Reference: [1] Polish Journal of Chemistry, 2007, vol. 81, # 5-6, p. 947 - 969
[2] Pest Management Science, 2000, vol. 56, # 10, p. 875 - 881
[3] Phytochemistry, 2002, vol. 59, # 1, p. 9 - 21
[4] Monatshefte fur Chemie, 1996, vol. 127, # 2, p. 185 - 200
[5] Journal of the American Chemical Society, 1990, vol. 112, # 21, p. 7537 - 7540
  • 11
  • [ 619-04-5 ]
  • [ 1975-50-4 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1870, vol. 156, p. 235
  • 12
  • [ 619-04-5 ]
  • [ 1975-52-6 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1870, vol. 156, p. 235
  • 13
  • [ 619-04-5 ]
  • [ 25173-76-6 ]
Reference: [1] Monatshefte fur Chemie, 1996, vol. 127, # 2, p. 185 - 200
  • 14
  • [ 619-04-5 ]
  • [ 4315-14-4 ]
  • [ 50419-58-4 ]
Reference: [1] European Journal of Medicinal Chemistry, 2002, vol. 37, # 10, p. 825 - 828
  • 15
  • [ 619-04-5 ]
  • [ 129833-31-4 ]
Reference: [1] European Journal of Medicinal Chemistry, 2002, vol. 37, # 10, p. 825 - 828
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