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[ CAS No. 6246-05-5 ] {[proInfo.proName]}

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Chemical Structure| 6246-05-5
Chemical Structure| 6246-05-5
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Product Details of [ 6246-05-5 ]

CAS No. :6246-05-5 MDL No. :MFCD12547197
Formula : C4H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :KTHZBRAXOLUNBN-UHFFFAOYSA-N
M.W : 87.12 Pubchem ID :46840007
Synonyms :

Calculated chemistry of [ 6246-05-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 23.02
TPSA : 35.25 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) : -7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.15
Log Po/w (XLOGP3) : -0.83
Log Po/w (WLOGP) : -0.41
Log Po/w (MLOGP) : -0.57
Log Po/w (SILICOS-IT) : 0.53
Consensus Log Po/w : -0.03

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.21
Solubility : 141.0 mg/ml ; 1.62 mol/l
Class : Highly soluble
Log S (Ali) : 0.57
Solubility : 324.0 mg/ml ; 3.71 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.16
Solubility : 60.0 mg/ml ; 0.689 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 6246-05-5 ]

Signal Word:Danger Class:9
Precautionary Statements:P280-P305+P351+P338-P310-P403-P273-P501 UN#:3082
Hazard Statements:H302-H318-H400 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6246-05-5 ]

* 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 [ 6246-05-5 ]
  • Downstream synthetic route of [ 6246-05-5 ]

[ 6246-05-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 922500-95-6 ]
  • [ 6246-05-5 ]
Reference: [1] Patent: WO2015/138895, 2015, A1, . Location in patent: Paragraph 000280
  • 2
  • [ 1313739-08-0 ]
  • [ 6246-05-5 ]
Reference: [1] Patent: TW2016/2115, 2016, A, . Location in patent: Paragraph 3534 - 3536
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