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[ CAS No. 51980-54-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 51980-54-2
Chemical Structure| 51980-54-2
Structure of 51980-54-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 51980-54-2 ]

CAS No. :51980-54-2 MDL No. :MFCD00015469
Formula : C11H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :DATXHLPRESKQJK-UHFFFAOYSA-N
M.W : 175.23 Pubchem ID :104037
Synonyms :

Calculated chemistry of [ 51980-54-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.47
TPSA : 20.31 ?2

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) : -5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 1.72
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 2.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.04
Solubility : 0.16 mg/ml ; 0.000915 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.136 mg/ml ; 0.000773 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.79
Solubility : 0.285 mg/ml ; 0.00163 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 51980-54-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 51980-54-2 ]

* 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 [ 51980-54-2 ]
  • Downstream synthetic route of [ 51980-54-2 ]

[ 51980-54-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 51980-54-2 ]
  • [ 22090-27-3 ]
YieldReaction ConditionsOperation in experiment
73% With potassium hydroxide; sodium hydroxide In neat (no solvent)Heating General procedure: Potassium hydroxide (3.6 g, 64 mmol) and sodium hydroxide (2.4 g, 60 mmol) weremixed and quickly crushed in a porcelain dish. Then the corresponding aldehyde(15 mmol) was added and the mixture was heated on a hot-plate under stirring until thealdehyde melted and additionally 5 minutes. When liquid aldehydes were used, heatingwas continued until temperature reached 140C. After cooling, the crude solid productmixture was added to water (100 mL) and ice (30 g) and acidified with hydrochloric acidto pH 4. The precipitate was collected, dried and recrystallized from ethanol.
Reference： [1] Organic Preparations and Procedures International, 2017, vol. 49, # 1, p. 45 - 52
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