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[ CAS No. 89-95-2 ] {[proInfo.proName]}

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 89-95-2
Chemical Structure| 89-95-2
Chemical Structure| 89-95-2
Structure of 89-95-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 89-95-2 ]

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Product Details of [ 89-95-2 ]

CAS No. :89-95-2 MDL No. :MFCD00004622
Formula : C8H10O Boiling Point : -
Linear Structure Formula :- InChI Key :XPNGNIFUDRPBFJ-UHFFFAOYSA-N
M.W : 122.16 Pubchem ID :6994
Synonyms :

Calculated chemistry of [ 89-95-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.54
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : 1.87
Log Po/w (SILICOS-IT) : 2.16
Consensus Log Po/w : 1.76

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.17 mg/ml ; 0.00955 mol/l
Class : Soluble
Log S (Ali) : -1.62
Solubility : 2.96 mg/ml ; 0.0242 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.331 mg/ml ; 0.00271 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 89-95-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338 UN#:1759
Hazard Statements:H302-H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 89-95-2 ]

* 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 [ 89-95-2 ]
  • Downstream synthetic route of [ 89-95-2 ]

[ 89-95-2 ] Synthesis Path-Upstream   1~21

  • 1
  • [ 89-95-2 ]
  • [ 57-50-1 ]
  • [ 7724-09-6 ]
  • [ 138-52-3 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2005, vol. 53, # 4, p. 361 - 365
  • 2
  • [ 89-95-2 ]
  • [ 89-92-9 ]
Reference: [1] Bulletin of the Chemical Society of Ethiopia, 2012, vol. 26, # 2, p. 305 - 309
[2] Phosphorus, Sulfur and Silicon and the Related Elements, 2011, vol. 186, # 7, p. 1470 - 1482
[3] Organic Process Research and Development, 2002, vol. 6, # 2, p. 190 - 191
[4] Tetrahedron Letters, 2010, vol. 51, # 3, p. 540 - 542
[5] Justus Liebigs Annalen der Chemie, 1924, vol. 436, p. 272
[6] Journal of the Chemical Society, 1924, vol. 125, p. 2281[7] Journal of the Chemical Society, 1926, p. 221
[8] Canadian Journal of Chemistry, 1986, vol. 64, p. 1060 - 1071
[9] Tetrahedron Letters, 2011, vol. 52, # 1, p. 13 - 16
[10] Organic and Biomolecular Chemistry, 2013, vol. 11, # 9, p. 1463 - 1467
  • 3
  • [ 89-95-2 ]
  • [ 91-13-4 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1924, vol. 436, p. 272
  • 4
  • [ 89-95-2 ]
  • [ 100-39-0 ]
  • [ 5896-17-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 1, p. 31 - 34
[2] Angewandte Chemie - International Edition, 2004, vol. 43, # 1, p. 115 - 118
[3] Tetrahedron Letters, 2006, vol. 47, # 16, p. 2735 - 2738
[4] Phytochemistry, 1998, vol. 48, # 5, p. 893 - 896
[5] Synlett, 2005, # 4, p. 675 - 684
[6] Tetrahedron, 2001, vol. 57, # 13, p. 2491 - 2498
[7] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 16, p. 2205 - 2208
[8] Synthesis, 2002, # 18, p. 2701 - 2706
[9] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 21, p. 5401 - 5405
[10] Russian Journal of General Chemistry, 2005, vol. 75, # 7, p. 1113 - 1124
[11] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 5, p. 1200 - 1205
[12] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 14, p. 3657 - 3662
  • 5
  • [ 89-95-2 ]
  • [ 100-44-7 ]
  • [ 5896-17-3 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2000, vol. 48, # 7, p. 964 - 973
[2] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 15, p. 1971 - 1974
[3] Bioorganic and Medicinal Chemistry, 2005, vol. 13, # 5, p. 1537 - 1544
  • 6
  • [ 89-95-2 ]
  • [ 22364-68-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1960, vol. 79, p. 1211 - 1222
  • 7
  • [ 89-95-2 ]
  • [ 106-95-6 ]
  • [ 28752-82-1 ]
Reference: [1] Organic Letters, 2003, vol. 5, # 25, p. 4915 - 4918
[2] Tetrahedron, 2007, vol. 63, # 2, p. 337 - 346
[3] Russian Journal of Organic Chemistry, 2007, vol. 43, # 1, p. 77 - 82
[4] Australian Journal of Chemistry, 2000, vol. 53, # 10, p. 835 - 844
[5] Organic Letters, 2004, vol. 6, # 2, p. 205 - 208
[6] Tetrahedron, 2005, vol. 61, # 32, p. 7746 - 7755
[7] Tetrahedron, 2005, vol. 61, # 42, p. 9996 - 10006
[8] Advanced Synthesis and Catalysis, 2006, vol. 348, # 9, p. 1101 - 1109
[9] Journal of Organic Chemistry, 2007, vol. 72, # 4, p. 1373 - 1378
  • 8
  • [ 89-95-2 ]
  • [ 2460-58-4 ]
Reference: [1] Molecules, 2003, vol. 8, # 7, p. 593 - 598
  • 9
  • [ 89-95-2 ]
  • [ 90-59-5 ]
Reference: [1] Synthetic Communications, 1998, vol. 28, # 17, p. 3225 - 3229
[2] Bioorganic and Medicinal Chemistry, 1998, vol. 6, # 8, p. 1153 - 1162
  • 10
  • [ 89-95-2 ]
  • [ 90-59-5 ]
  • [ 118-79-6 ]
Reference: [1] Tetrahedron Letters, 2002, vol. 43, # 51, p. 9303 - 9305
  • 11
  • [ 89-95-2 ]
  • [ 90-59-5 ]
  • [ 1761-61-1 ]
Reference: [1] Dalton Transactions, 2006, # 29, p. 3561 - 3575
  • 12
  • [ 89-95-2 ]
  • [ 94-67-7 ]
Reference: [1] Tetrahedron Letters, 2001, vol. 42, # 49, p. 8665 - 8668
[2] Russian Journal of Applied Chemistry, 2002, vol. 75, # 3, p. 511 - 512
[3] Phosphorus, Sulfur and Silicon and the Related Elements, 2004, vol. 179, # 6, p. 1193 - 1196
[4] Synthetic Communications, 2000, vol. 30, # 15, p. 2785 - 2791
[5] Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2003, vol. 59, # 4, p. 755 - 760
[6] Bioorganic Chemistry, 2003, vol. 31, # 2, p. 129 - 135
[7] Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy, 2004, vol. 60, # 11, p. 2601 - 2610
[8] Journal of the Indian Chemical Society, 2004, vol. 81, # 3, p. 203 - 206
[9] Synthesis, 2005, # 5, p. 787 - 790
  • 13
  • [ 89-95-2 ]
  • [ 1761-62-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1999, vol. 42, # 18, p. 3572 - 3587
[2] Journal of Organic Chemistry, 2004, vol. 69, # 23, p. 8086 - 8092
  • 14
  • [ 74-96-4 ]
  • [ 89-95-2 ]
  • [ 613-69-4 ]
Reference: [1] Russian Journal of General Chemistry, 2005, vol. 75, # 7, p. 1113 - 1124
  • 15
  • [ 89-95-2 ]
  • [ 96-34-4 ]
  • [ 40359-34-0 ]
Reference: [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2000, vol. 39, # 4, p. 277 - 282
  • 16
  • [ 89-95-2 ]
  • [ 5274-70-4 ]
Reference: [1] Tetrahedron Letters, 2006, vol. 47, # 19, p. 3213 - 3215
  • 17
  • [ 89-95-2 ]
  • [ 5274-70-4 ]
  • [ 97-51-8 ]
Reference: [1] Synthetic Communications, 2003, vol. 33, # 14, p. 2497 - 2503
  • 18
  • [ 89-95-2 ]
  • [ 107-15-3 ]
  • [ 94-93-9 ]
Reference: [1] Chemistry - A European Journal, 2002, vol. 8, # 16, p. 3757 - 3768
[2] European Journal of Inorganic Chemistry, 2005, # 4, p. 732 - 744
[3] Organic Preparations and Procedures International, 2005, vol. 37, # 2, p. 173 - 177
[4] Journal of the American Chemical Society, 2004, vol. 126, # 48, p. 15660 - 15661
[5] Journal of the Indian Chemical Society, 1998, vol. 75, # 3, p. 160 - 161
[6] Journal of Organic Chemistry, 2004, vol. 69, # 4, p. 1357 - 1359
  • 19
  • [ 89-95-2 ]
  • [ 51-46-7 ]
  • [ 94-93-9 ]
Reference: [1] Heterocycles, 2006, vol. 68, # 3, p. 531 - 537
  • 20
  • [ 89-95-2 ]
  • [ 74-88-4 ]
  • [ 767-90-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 19, p. 4104 - 4112
  • 21
  • [ 120-72-9 ]
  • [ 89-95-2 ]
  • [ 151358-47-3 ]
Reference: [1] Heterocycles, 2006, vol. 68, # 8, p. 1659 - 1668
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