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[ CAS No. 13244-78-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13244-78-5
Chemical Structure| 13244-78-5
Chemical Structure| 13244-78-5
Structure of 13244-78-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13244-78-5 ]

CAS No. :13244-78-5 MDL No. :MFCD00798432
Formula : C8H8O4 Boiling Point : -
Linear Structure Formula :- InChI Key :YHXHKYRQLYQUIH-SSDOTTSWSA-N
M.W :168.15 Pubchem ID :440639
Synonyms :

Calculated chemistry of [ 13244-78-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 41.17
TPSA : 77.76 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) : -7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.52
Log Po/w (XLOGP3) : 0.3
Log Po/w (WLOGP) : 0.19
Log Po/w (MLOGP) : 0.2
Log Po/w (SILICOS-IT) : 0.28
Consensus Log Po/w : 0.3

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.31
Solubility : 8.24 mg/ml ; 0.049 mol/l
Class : Very soluble
Log S (Ali) : -1.5
Solubility : 5.37 mg/ml ; 0.032 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.66
Solubility : 36.5 mg/ml ; 0.217 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 13244-78-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13244-78-5 ]

* 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.

  • Downstream synthetic route of [ 13244-78-5 ]

[ 13244-78-5 ] Synthesis Path-Downstream   1~4

  • 2
  • [ 1198-84-1 ]
  • [ 13244-75-2 ]
  • [ 13244-78-5 ]
  • 3
  • [ 15573-67-8 ]
  • [ 13244-78-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium amalgam; water 2: durch Krystallisation des Cinchoninsalzes aus Wasser
99.9 % ee With (R)-ketoacid reductase from Saccharomyces cerevisiae ZJB5074; glycerol In aq. phosphate buffer at 30℃; Enzymatic reaction; enantioselective reaction;
90 % ee With glucose dehydrogenase; alpha-D-glucopyranose; BgADH2 enzyme; nicotinamide adenine dinucleotide phosphate In water at 30℃; Enzymatic reaction; enantioselective reaction;
  • 4
  • [ 100-39-0 ]
  • [ 13244-78-5 ]
  • [ 74464-97-4 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; sodium hydroxide; potassium carbonate In methanol; ice-water; N,N-dimethyl-formamide R.3 2-[(2S)-2-[[(2R)-2-(4-Benzyloxyphenyl)-2-hydroxyethyl]-amino]-1,2,3,4-tetrahydronaphthalen-7-yloxy]-N,N-dimethylacetamide Reference Example 3 2-[(2S)-2-[[(2R)-2-(4-Benzyloxyphenyl)-2-hydroxyethyl]-amino]-1,2,3,4-tetrahydronaphthalen-7-yloxy]-N,N-dimethylacetamide (R)-4-Hydroxymandelic acid (2.02 g) was dissolved in N,N-dimethylformamide (24 ml), and benzyl bromide (3.57 ml) and potassium carbonate (3.65 g) were added to the solution at room temperature with stirring. After reaction for 12 hours, ice-water was poured into the reaction mixture and the resulting precipitates were collected by filtration. The precipitates were suspended in methanol (24 ml) and 1N aqueous sodium hydroxide solution (12 ml) was added to the suspension under ice-cooling with stirring. After reaction at room temperature for 2 hours, 1N hydrochloric acid (12 ml) was added to the reaction mixture under ice-cooling with stirring. Collection by filtration of the resulting precipitates gave (R)-4-benzyloxymandelic acid (2.43 g) having a melting point of 161-163° C. IR (KBr): 3439, 1733 cm-1 1 H-NMR (DMSO-d6) δ ppm: 4.96 (1H, s), 5.10 (2H, s), 5.75 (1H, br), 6.95-7.05 (2H, m), 7.25-7.50 (7H, m), 12.52 (1H, br)
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