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[ CAS No. 2527-96-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2527-96-0
Chemical Structure| 2527-96-0
Chemical Structure| 2527-96-0
Structure of 2527-96-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2527-96-0 ]

CAS No. :2527-96-0 MDL No. :MFCD04116374
Formula : C7H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :XBYZJUMTKHUJIY-UHFFFAOYSA-N
M.W : 140.14 Pubchem ID :137628
Synonyms :

Calculated chemistry of [ 2527-96-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.95
TPSA : 39.44 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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 1.57
Log Po/w (WLOGP) : 1.37
Log Po/w (MLOGP) : 0.37
Log Po/w (SILICOS-IT) : 1.55
Consensus Log Po/w : 1.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.94
Solubility : 1.62 mg/ml ; 0.0116 mol/l
Class : Very soluble
Log S (Ali) : -2.01
Solubility : 1.37 mg/ml ; 0.0098 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.05
Solubility : 1.26 mg/ml ; 0.00897 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.38

Safety of [ 2527-96-0 ]

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 [ 2527-96-0 ]

* 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 [ 2527-96-0 ]
  • Downstream synthetic route of [ 2527-96-0 ]

[ 2527-96-0 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 2144-37-8 ]
  • [ 2527-96-0 ]
Reference: [1] Patent: US6001997, 1999, A,
[2] Annali di Chimica (Rome, Italy), 1950, vol. 40, p. 30,32
[3] Gazzetta Chimica Italiana, 1950, vol. 80, p. 730,739
[4] Doklady Akademii Nauk Armyanskoi SSR, 1957, vol. 24, p. 207,210, 216[5] Chem.Abstr., 1958, p. 4596
[6] Doklady Akademii Nauk Armyanskoi SSR, 1953, vol. 17, p. 97,101, 103
  • 2
  • [ 2527-99-3 ]
  • [ 2527-96-0 ]
Reference: [1] Molecules, 2013, vol. 18, # 1, p. 430 - 439
  • 3
  • [ 30361-31-0 ]
  • [ 2527-96-0 ]
  • [ 106369-42-0 ]
Reference: [1] Tetrahedron Letters, 1986, vol. 27, # 23, p. 2643 - 2644
[2] Bulletin of the Chemical Society of Japan, 1987, vol. 60, p. 1807 - 1812
  • 4
  • [ 67-56-1 ]
  • [ 1917-15-3 ]
  • [ 2527-96-0 ]
Reference: [1] Synthetic Communications, 1988, vol. 18, # 8, p. 847 - 854
[2] Recueil des Travaux Chimiques des Pays-Bas, 1930, vol. 49, p. 1123[3] Recueil des Travaux Chimiques des Pays-Bas, 1933, vol. 52, p. 337
[4] Chemistry - A European Journal, 2015, vol. 21, # 25, p. 9236 - 9241
  • 5
  • [ 186581-53-3 ]
  • [ 1917-15-3 ]
  • [ 2527-96-0 ]
Reference: [1] Journal of Natural Products, 2012, vol. 75, # 10, p. 1765 - 1776
  • 6
  • [ 689-89-4 ]
  • [ 2527-96-0 ]
  • [ 106369-42-0 ]
Reference: [1] Tetrahedron Letters, 1986, vol. 27, # 23, p. 2643 - 2644
[2] Bulletin of the Chemical Society of Japan, 1987, vol. 60, p. 1807 - 1812
[3] Bulletin of the Chemical Society of Japan, 1987, vol. 60, p. 1807 - 1812
  • 7
  • [ 534-22-5 ]
  • [ 67-56-1 ]
  • [ 56-23-5 ]
  • [ 2527-96-0 ]
Reference: [1] Russian Chemical Bulletin, 2013, vol. 62, # 1, p. 93 - 97[2] Izv. Akad. Nauk, Ser. Khim., 2013, vol. 62, # 1, p. 93 - 97
  • 8
  • [ 534-22-5 ]
  • [ 292638-85-8 ]
  • [ 2527-96-0 ]
  • [ 3209-79-8 ]
  • [ 80541-33-9 ]
  • [ 80541-34-0 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1981, vol. 54, # 9, p. 2851 - 2852
  • 9
  • [ 689-89-4 ]
  • [ 2527-96-0 ]
Reference: [1] Tetrahedron Letters, 1982, vol. 23, # 13, p. 1327 - 1330
  • 10
  • [ 82698-67-7 ]
  • [ 2527-96-0 ]
  • [ 82698-69-9 ]
  • [ 619-45-4 ]
Reference: [1] Tetrahedron Letters, 1982, vol. 23, # 13, p. 1327 - 1330
  • 11
  • [ 611-13-2 ]
  • [ 2527-96-0 ]
Reference: [1] Annali di Chimica (Rome, Italy), 1950, vol. 40, p. 30,32
[2] Doklady Akademii Nauk Armyanskoi SSR, 1953, vol. 17, p. 97,101, 103
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