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[ CAS No. 115-70-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 115-70-8
Chemical Structure| 115-70-8
Chemical Structure| 115-70-8
Structure of 115-70-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 115-70-8 ]

CAS No. :115-70-8 MDL No. :MFCD00004680
Formula : C5H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IOAOAKDONABGPZ-UHFFFAOYSA-N
M.W : 119.16 Pubchem ID :8282
Synonyms :

Calculated chemistry of [ 115-70-8 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 31.22
TPSA : 66.48 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) : -7.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : -1.3
Log Po/w (WLOGP) : -0.92
Log Po/w (MLOGP) : -0.65
Log Po/w (SILICOS-IT) : -0.68
Consensus Log Po/w : -0.46

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.44
Solubility : 327.0 mg/ml ; 2.74 mol/l
Class : Highly soluble
Log S (Ali) : 0.4
Solubility : 301.0 mg/ml ; 2.52 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.03
Solubility : 127.0 mg/ml ; 1.07 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 115-70-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 115-70-8 ]

* 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 [ 115-70-8 ]
  • Downstream synthetic route of [ 115-70-8 ]

[ 115-70-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 597-09-1 ]
  • [ 115-70-8 ]
Reference: [1] Patent: US2174242, 1937, ,
[2] Journal of Organic Chemistry, 1943, vol. 8, p. 11
[3] Industrial and Engineering Chemistry, 1948, vol. 40, p. 507
[4] Industrial and Engineering Chemistry, 1948, vol. 40, p. 507
[5] Patent: US2011/224460, 2011, A1, . Location in patent: Page/Page column 3-4; 5
  • 2
  • [ 32819-24-2 ]
  • [ 115-70-8 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 15, p. 3860 - 3863
  • 3
  • [ 39116-23-9 ]
  • [ 115-70-8 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 15, p. 3860 - 3863
  • 4
  • [ 1033408-72-8 ]
  • [ 115-70-8 ]
Reference: [1] Chemistry - A European Journal, 2008, vol. 14, # 11, p. 3290 - 3296
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