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[ CAS No. 79-16-3 ] N-methylacetamide

Cat. No.: A580430
Chemical Structure| 79-16-3
Chemical Structure| 79-16-3
Structure of 79-16-3 * Storage: Inert atmosphere,Room Temperature
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* Storage: Inert atmosphere,Room Temperature

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Quality Control of [ 79-16-3 ]

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Product Details of [ 79-16-3 ]

CAS No. :79-16-3 MDL No. :MFCD00008683
Formula : C3H7NO Boiling Point : -
Linear Structure Formula :CH3CONH(CH3) InChI Key :OHLUUHNLEMFGTQ-UHFFFAOYSA-N
M.W : 73.09 Pubchem ID :6582
Synonyms :

Calculated chemistry of [ 79-16-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 19.54
TPSA : 29.1 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) : -7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.05
Log Po/w (XLOGP3) : -1.05
Log Po/w (WLOGP) : -0.25
Log Po/w (MLOGP) : -0.37
Log Po/w (SILICOS-IT) : -0.39
Consensus Log Po/w : -0.2

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.43
Solubility : 199.0 mg/ml ; 2.72 mol/l
Class : Highly soluble
Log S (Ali) : 0.93
Solubility : 618.0 mg/ml ; 8.46 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.52
Solubility : 22.2 mg/ml ; 0.303 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 79-16-3 ]

Signal Word:Danger Class:N/A
Precautionary Statements:P201-P202-P280-P312-P405-P501 UN#:N/A
Hazard Statements:H303-H360 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 79-16-3 ]

* 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 [ 79-16-3 ]
  • Downstream synthetic route of [ 79-16-3 ]

[ 79-16-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 79-16-3 ]
  • [ 5470-18-8 ]
  • [ 4093-88-3 ]
Reference: [1] Journal of the Brazilian Chemical Society, 2010, vol. 21, # 8, p. 1439 - 1445
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