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[ CAS No. 2919-23-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2919-23-5
Chemical Structure| 2919-23-5
Chemical Structure| 2919-23-5
Structure of 2919-23-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2919-23-5 ]

CAS No. :2919-23-5 MDL No. :MFCD00001318
Formula : C4H8O Boiling Point : -
Linear Structure Formula :(CH2)3CHOH InChI Key :KTHXBEHDVMTNOH-UHFFFAOYSA-N
M.W : 72.11 Pubchem ID :76218
Synonyms :

Calculated chemistry of [ 2919-23-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 20.39
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : 0.45
Log Po/w (WLOGP) : 0.53
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 0.76

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.57
Solubility : 19.4 mg/ml ; 0.269 mol/l
Class : Very soluble
Log S (Ali) : -0.44
Solubility : 26.0 mg/ml ; 0.361 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.04
Solubility : 65.2 mg/ml ; 0.904 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.05

Safety of [ 2919-23-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P210 UN#:1987
Hazard Statements:H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2919-23-5 ]

* 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 [ 2919-23-5 ]
  • Downstream synthetic route of [ 2919-23-5 ]

[ 2919-23-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 76387-45-6 ]
  • [ 627-27-0 ]
  • [ 2516-33-8 ]
  • [ 2919-23-5 ]
Reference: [1] Journal of the American Chemical Society, 1981, vol. 103, # 2, p. 442 - 445
  • 2
  • [ 70458-21-8 ]
  • [ 627-27-0 ]
  • [ 2516-33-8 ]
  • [ 70458-29-6 ]
  • [ 70458-27-4 ]
  • [ 70458-28-5 ]
  • [ 2919-23-5 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 11, p. 3722 - 3723
[2] Journal of Organic Chemistry, 1991, vol. 56, # 11, p. 3722 - 3723
[3] Journal of Organic Chemistry, 1991, vol. 56, # 11, p. 3722 - 3723
[4] Journal of Organic Chemistry, 1991, vol. 56, # 11, p. 3722 - 3723
  • 3
  • [ 13287-42-8 ]
  • [ 2516-33-8 ]
  • [ 2919-23-5 ]
Reference: [1] Tetrahedron Letters, 1988, vol. 29, # 51, p. 6753 - 6756
  • 4
  • [ 2919-23-5 ]
  • [ 4399-47-7 ]
Reference: [1] Canadian Journal of Chemistry, 1970, vol. 48, p. 3953 - 3957
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