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Chemical Structure| 2026-48-4 Chemical Structure| 2026-48-4

Structure of L-Valinol
CAS No.: 2026-48-4

Chemical Structure| 2026-48-4

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CAS No.: 2026-48-4

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Synonyms: (S)-2-Amino-3-methyl-butanol

4.5 *For Research Use Only !

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Product Details of [ 2026-48-4 ]

CAS No. :2026-48-4
Formula : C5H13NO
M.W : 103.16
SMILES Code : N[C@@H](C(C)C)CO
Synonyms :
(S)-2-Amino-3-methyl-butanol
MDL No. :MFCD00064296
InChI Key :NWYYWIJOWOLJNR-RXMQYKEDSA-N
Pubchem ID :640993

Safety of [ 2026-48-4 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501

Computational Chemistry of [ 2026-48-4 ] Show Less

Physicochemical Properties

Num. heavy atoms 7
Num. arom. heavy atoms 0
Fraction Csp3 1.0
Num. rotatable bonds 2
Num. H-bond acceptors 2.0
Num. H-bond donors 2.0
Molar Refractivity 30.02
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

46.25 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.43
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

0.0
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

-0.04
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

0.23
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-0.21
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.28

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-0.35
Solubility 46.3 mg/ml ; 0.449 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-0.52
Solubility 31.0 mg/ml ; 0.3 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-0.15
Solubility 73.4 mg/ml ; 0.711 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.93 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.0

Application In Synthesis of [ 2026-48-4 ]

* 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 [ 2026-48-4 ]

[ 2026-48-4 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 2026-48-4 ]
  • [ 28920-43-6 ]
  • [ 160885-98-3 ]
YieldReaction ConditionsOperation in experiment
86% In neat (no solvent); at 20℃; for 0.0333333h;Sonication; Irradiation; Green chemistry; General procedure: Amine (1 mmol) and Fmoc-Cl (1.1 mmol) were placed in a glass tube under neat conditions and were sonicated for a suitable time (as indicated in Tables 1, 2 and 3). All reactions were performed in a water bath at room temperature. After completion of the reaction (as indicated by TLC), 5 cm3 of diethyl ether was added to the mixture. The N-Fmoc derivatives were crystallized and were obtained in good to excellent yields. Purification of the product was accomplished by recrystallization from diethyl ether.
  • 2
  • [ 2026-48-4 ]
  • [ 25309-39-1 ]
  • [ 172041-77-9 ]
  • 3
  • [ 2026-48-4 ]
  • [ 37091-73-9 ]
  • 1,3-dimethyl-2-[(S)-1-hydroxymethyl-2-methylpropylimino]imidazolidine [ No CAS ]
  • 4
  • [ 2026-48-4 ]
  • [ 34374-88-4 ]
  • C24H39N3O6 [ No CAS ]
  • 5
  • [ 2026-48-4 ]
  • [ 6812-16-4 ]
  • [ 1337458-45-3 ]
YieldReaction ConditionsOperation in experiment
31% With zinc(II) chloride; In chlorobenzene; at 131℃; for 72.0h;Inert atmosphere; General procedure: ZnCl2 (2.18 g, 0.1 equiv) was charged into a 250 ml Schlenk flask and heated under vacuum until molten (heatgun) before being allowed to cool under an argon atmosphere. S-valinol (23.92 g, 1.5 equiv) and nitrile 1B (20.58 g, 1.0 equiv) were dissolved in chlorobenzene (100 ml) and charged into the flask in one go. The resulting dark red solution was heated to 131 C for 72 h, before being cooled and the solvent was evaporated. The resulting dark oil was quenched into 2 M HCl (200 ml) and extracted with CH2Cl2 (5 × 100 ml). The combined organic phase was washed with H2O (100 ml) which was back-extracted with CH2Cl2 (2 × 50 ml). The combined organic phase was dried (MgSO4) and the solvent evaporated to give a dark red oil (31.48 g). This was purified by flash chromatography (product adhered to silica, eluting with 1:9 EtOAc in hexane, Rf = 0.73) to yield the title compound as a pale orange oil which slowly crystallized on standing (26.50 g, 78%).
  • 6
  • [ 2026-48-4 ]
  • [ 347-84-2 ]
  • [ 23096-47-1 ]
  • 2-(4-fluorophenyl)-5-isopropyl-3-phenyl-1H-pyrrole [ No CAS ]
  • 7
  • [ 2026-48-4 ]
  • [ 347-84-2 ]
  • 2-(4-fluorophenyl)-5-isopropyl-3-phenyl-1H-pyrrole [ No CAS ]
YieldReaction ConditionsOperation in experiment
35%Spectr. With [Rh(OH)(cod)]2; C22H33BrN4(2+)*2Br(1-); sodium hydroxide; In para-xylene; at 125℃; for 6h;Schlenk technique; Inert atmosphere; Cooling with liquid nitrogen; The following methodwas prepared trisubstituted pyrrole (4 '). As described above, trisubstitutedpyrrole (4 ') is atorvastatin is hyperlipidemic agent (trade name: Lipitor) isa compound that can be utilized as synthetic intermediates. The reaction schemeis shown in Table 9 ( "mol%" in the reaction scheme is ratiovalinol.).Sodium hydroxide in aSchlenk (0.40mmol), [Rh (OH) (cod)] 2 (0.005mmol), bis-NHC ligand (0.01mmol)and p- xylene (1ml) added and the mixture It was prepared. Then, a Schlenkcooled with liquid nitrogen and freeze-deaerated, and then attached one litercondensing gas bag filled with argon gas was filled to the Schlenk with argongas. Thereafter, the mixture was stirred at room temperature for 2 hours. Afterstirring, valinol and (1 mmol) and ketone (3 ') (2mmol) was added to the abovemixture and stirred for 6 hours at 125 C.After completion ofthe reaction, the reaction mixture was washed with saturated NH4Cl aqueoussolution, and the aqueous layer was extracted 3 times with CH 2 Cl 2.Then, in the same procedure as in Experimental Example 1-A1, the extract ispurified, it is the object product To give the trisubstituted pyrrole (4 ').Three yields of substituted pyrrole (4 ') (%) was measured by the same methodas Experimental Example 1 (entry 2).
23%Spectr. With lithium hydride; In para-xylene; at 165℃; for 60h;Schlenk technique; Inert atmosphere; Cooling with liquid nitrogen; The gas which has beendried by heating in a Schlenk heat gun was replaced with argon gas. It was thenadded NaOH (0.40mmol) at room temperature. In addition valinol the (1mmol) andpropiophenone (2mmol) and p- xylene (1ml) was added, to prepare a suspensionsolution. The Schlenk was cooled with liquid nitrogen and freeze-deaerated, andthen attached one liter condensing gas bag filled with argon gas was filled tothe Schlenk with argon gas.The mixture wassubjected to reaction and then stirred for 6 hours at 165 C. After completionof the reaction, the reaction mixture was washed with saturated NH4Cl aqueoussolution, and the aqueous layer was extracted 3 times with CH 2 Cl 2.Thereafter, the same procedure as in Experimental Example 1-A1, and the extractwas purified to give the pyrrole an object product (entry 1). Also, instead ofNaOH, except for using an alkali metal base in Table 3 described, in the samemanner as above to give the pyrrole (entry 2-6). Table 3 shows the results.
41%Spectr. With C36H54Cl2N2P2Ru; potassium tert-butylate; In toluene; at 165℃; for 24h;Schlenk technique; Inert atmosphere; A stirrer, a ruthenium complex (Compound 2c; RUPCY2) (7.5 mg, 0.01 mmol), potassium tert-butoxide (44.9 mg, 0.4 mmol), benzil-4-fluoro phenyl ketone (429 mg, 2.0 mmol), toluene (1.0 mL), and L-Valinol (0.11 mL, 1.0 mmol) were added to a 10-mL Young-Schlenk container that had been dried under reduced pressure and substituted with nitrogen. Thereafter, the mixture was reacted for 24 hours in a constant-temperature bath at 165 C. After the reaction was completed, a 1.5-M hydrogen chloride-methanol solution (400 muL) was added to the mixture, and then 1-phenyl-1-propanol was added as a standard substance. 1H NMR measurement was performed using a deuterated chloroform solvent. As a result, the target product, i.e., 2-(4-fluorophenyl)-5-isopropyl-3-phenyl-1H-pyrrole was obtained at an NMR yield of 41%
  • 8
  • [ 6624-49-3 ]
  • [ 2026-48-4 ]
  • C15H18N2O2 [ No CAS ]
  • 10
  • [ 2026-48-4 ]
  • C20H15NO2S [ No CAS ]
  • [ 160885-98-3 ]
 

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