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[ CAS No. 567-61-3 ] {[proInfo.proName]}

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Chemical Structure| 567-61-3
Chemical Structure| 567-61-3
Structure of 567-61-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 567-61-3 ]

CAS No. :567-61-3 MDL No. :MFCD01194284
Formula : C8H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :HCJMNOSIAGSZBM-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :11279
Synonyms :
Chemical Name :2-Hydroxy-6-methylbenzoic acid

Calculated chemistry of [ 567-61-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.39
TPSA : 57.53 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) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.76
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 1.32
Log Po/w (SILICOS-IT) : 1.19
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 0.753 mg/ml ; 0.00495 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.297 mg/ml ; 0.00195 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.57
Solubility : 4.13 mg/ml ; 0.0272 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 567-61-3 ]

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 [ 567-61-3 ]

* 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 [ 567-61-3 ]
  • Downstream synthetic route of [ 567-61-3 ]

[ 567-61-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 186581-53-3 ]
  • [ 567-61-3 ]
  • [ 33528-09-5 ]
Reference: [1] Tetrahedron, 2008, vol. 64, # 49, p. 11050 - 11057
  • 2
  • [ 567-61-3 ]
  • [ 74-88-4 ]
  • [ 33528-09-5 ]
Reference: [1] Organic Letters, 2018, vol. 20, # 5, p. 1316 - 1319
  • 3
  • [ 67-56-1 ]
  • [ 567-61-3 ]
  • [ 33528-09-5 ]
Reference: [1] Tetrahedron, 1991, vol. 47, # 40, p. 8635 - 8652
[2] Journal of Organic Chemistry, 1953, vol. 18, p. 1679,1682
  • 4
  • [ 64-17-5 ]
  • [ 567-61-3 ]
  • [ 6555-40-4 ]
Reference: [1] Journal of Antibiotics, 1978, vol. 31, # 10, p. 997 - 1006
  • 5
  • [ 56-23-5 ]
  • [ 108-39-4 ]
  • [ 567-61-3 ]
  • [ 578-39-2 ]
Reference: [1] Journal of the American Chemical Society, 1984, vol. 106, # 1, p. 174 - 178
  • 6
  • [ 567-61-3 ]
  • [ 74-88-4 ]
  • [ 79383-44-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 21, p. 8561 - 8578
  • 7
  • [ 567-61-3 ]
  • [ 77-78-1 ]
  • [ 79383-44-1 ]
Reference: [1] Bulletin de la Societe Scientifique de Bretagne, 1956, vol. 31, p. Sonderheft S.9,41
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