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Chemical Structure| 112245-13-3 Chemical Structure| 112245-13-3
Chemical Structure| 112245-13-3

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CAS No.: 112245-13-3

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Product Details of [ 112245-13-3 ]

CAS No. :112245-13-3
Formula : C6H15NO
M.W : 117.19
SMILES Code : N[C@@H](C(C)(C)C)CO
MDL No. :MFCD00192250
InChI Key :JBULSURVMXPBNA-RXMQYKEDSA-N
Pubchem ID :2734079

Safety of [ 112245-13-3 ]

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

Calculated chemistry of [ 112245-13-3 ] Show Less

Physicochemical Properties

Num. heavy atoms 8
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 34.57
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.

1.51
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

0.39
Log Po/w (WLOGP)?

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

0.35
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.

0.61
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

0.04
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.58

Water Solubility

Log S (ESOL):?

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

-0.68
Solubility 24.5 mg/ml ; 0.209 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.

-0.93
Solubility 13.9 mg/ml ; 0.118 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

-0.56
Solubility 32.5 mg/ml ; 0.277 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.

-6.74 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)

 1.07

Application In Synthesis [ 112245-13-3 ]

* 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.

  • Downstream synthetic route of [ 112245-13-3 ]

[ 112245-13-3 ] Synthesis Path-Downstream   1~17

  • 1
  • [ 112245-13-3 ]
  • [ 19547-38-7 ]
  • [ 117408-98-7 ]
  • 2
  • [ 34825-99-5 ]
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  • [ 148461-16-9 ]
  • 3
  • [ 24424-99-5 ]
  • [ 112245-13-3 ]
  • [ 153645-26-2 ]
YieldReaction ConditionsOperation in experiment
With lithium hydroxide; In n-heptane; at 100℃; for 3h;Reactivity (does not react); Comparative Example 1; According to the same manner as that described in Example 3, the reaction did not proceed and (S)-tert-leucinol and dimethyl cyclopropanedicarboxylate, which are starting materials, were recovered except that lithium methoxide was not used in Example 3.
  • 6
  • [ 6914-71-2 ]
  • [ 112245-13-3 ]
  • [ 874916-76-4 ]
YieldReaction ConditionsOperation in experiment
93 - 95% With lithium methanolate; In n-heptane; at 100℃; for 3h;Product distribution / selectivity; Example 2; According to the same manner as that described in Example 1, 1.28 g of a white powder of N,N'-bis[(S)-1-tert-butyl-2-hydroxyethyl]cyclopropane-1,1-dicarboxamide was obtained except that 980 mg (8.36 mmol) of (S)-tert-leucinol, 655 mg (4.14 mmol) of <strong>[6914-71-2]dimethyl 1,1-cyclopropanedicarboxylate</strong> and 7.9 mg (0.21 mmol) of lithium methoxide were used as each reaction agent. Yield: 94percent (based on <strong>[6914-71-2]dimethyl 1,1-cyclopropanedicarboxylate</strong>). 1H-NMR (delta: ppm, CD3S(O)CD3 solvent, TMS standard) 7.76 (d, J=9.56 Hz, 2H), 4.58 (t, J=5.20 Hz, 2H.), 3.72 (dt, J=9.34 Hz, J=3.50 Hz, 2H), 3.63-3.57 (m, 2H), 3.41-3.34 (m, 2H), 1.29-1.23 (m, 2H), 1.10-1.05 (m, 2H), 0.82 (s, 18H); Example 7-2 <Synthesis of N,N'-bis[(S)-1-tert-butyl-2-hydroxyethyl]cyclopropane-1,1-dicarboxamide>; According to the same manner as that described in Example 2, 1.28 g of a white powder of N,N'-bis[(S)-1-tert-butyl-2-hydroxyethyl]cyclopropane-1,1-dicarboxamide was obtained except that 980 mg (8.36 mmol) of (S)-tert-leucinol obtained in Example 7-1 was used. Yield: 93percent (based on <strong>[6914-71-2]dimethyl 1,1-cyclopropanedicarboxylate</strong>).; Example 8-2 <Synthesis of N,N'-bis[(S)-1-tert-butyl-2-hydroxyethyl]cyclopropane-1,1-dicarboxamide>; According to the same manner as that described in Example 2, 3.39 g of a white powder of N,N'-bis[(S)-1-tert-butyl-2-hydroxyethyl]cyclopropane-1,1-dicarboxamide was obtained except that 2.55 g (21.8 mmol) of (S)-tert-leucinol obtained in Example 8-1, 1.72 g (10.9 mmol) of <strong>[6914-71-2]dimethyl 1,1-cyclopropanedicarboxylate</strong> and 20.7 mg (0.54 mmol) of lithium methoxide were used. Yield: 95percent (based on <strong>[6914-71-2]dimethyl 1,1-cyclopropanedicarboxylate</strong>).
90% With lithium hydroxide; In n-heptane; at 100℃; for 3h;Product distribution / selectivity; Example 3; According to the same manner as that described in Example 2, 640 mg of a white powder of N,N'-bis[(S)-1-tert-butyl-2-hydroxyethyl]cyclopropane-1,1-dicarboxamide was obtained except that 507 mg (4.32 mmol) of (S)-tert-leucinol, 342 mg (2.16 mmol) of <strong>[6914-71-2]dimethyl 1,1-cyclopropanedicarboxylate</strong> and 4.5 mg (0.11 mmol) of lithium hydroxide monohydrate were used as each reaction agent. Yield: 90percent (based on <strong>[6914-71-2]dimethyl 1,1-cyclopropanedicarboxylate</strong>).
  • 7
  • [ 34619-03-9 ]
  • [ 112245-13-3 ]
  • [ 153645-26-2 ]
  • 8
  • [ 2631-77-8 ]
  • [ 112245-13-3 ]
  • [ 778625-56-2 ]
YieldReaction ConditionsOperation in experiment
79% With sodium sulfate; In ethanol; for 16h;Reflux; General procedure: Commercially available salicylaldehyde (1 mmol) and sodium sulfate(0.5 g) were added to a solution of (S)-tert-leucinol (1 mmol) or Lvalinol(1 mmol) in ethanol (20 mL). The reaction mixture was stirredunder reflux for 16 h, filtered, and concentrated under reducedpressure. The reaction mixture was then dissolved in dichloromethane(10 mL) and washed with water (3 × 10 mL) and brine (15 mL). Theorganic layer was dried and concentrated under reduced pressure toleave the crude product, which was purified by column chromatographyon silica gel (8:2 hexane/ethyl acetate) to yield the pure ligand. (S)-2-(N-3,5-Diiodosalicylidene)-amino-3,3-dimethyl-1-butanol(10, Table 4):.22,36 Yellow solid, 79%, mp 164-165 C (lit. mp163-164);22 1H NMR δH (300 MHz) 1.00 (9H, s), 2.53 (1H, brs),3.08 (1H, dd, J = 9.5 and 2.5 Hz), 3.68 (1H, dd, J = 11.1 and 9.8 Hz),3.93-4.07 (1H, brm), 7.51 (1H, d, J = 2.1 Hz), 8.01 (1H, d, J = 2.1Hz), 8.10 (1H, s); IR νmax/cm-1 (KBr) 3320, 2965, 1638, 1479, 1217,1060; [α]D20 = -18.5 (c 0.1, acetone), lit.22 [α]D20 = -16.6 (c 1.0 for S inacetone).
  • 9
  • [ 100-70-9 ]
  • [ 112245-13-3 ]
  • [ 117408-98-7 ]
  • 10
  • [ 1483-55-2 ]
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  • [ 944836-38-8 ]
  • 11
  • [ 1483-55-2 ]
  • [ 112245-13-3 ]
  • (S)-2-(2-(bis(4-trifluoromethyl-phenyl)-phosphino))-5-(4-trifluoromethyl-phenyl)-4-tert-butyl-4,5-dihydro-oxazole [ No CAS ]
  • 13
  • [ 6345-43-3 ]
  • [ 112245-13-3 ]
  • C18H30N4O4 [ No CAS ]
  • 14
  • [ 6345-43-3 ]
  • [ 112245-13-3 ]
  • C18H26N4O2 [ No CAS ]
  • 15
  • [ 745784-04-7 ]
  • [ 112245-13-3 ]
  • (S)-3,5-difluoro-N-(1-hydroxy-3,3-dimethylbutan-2-yl)picolinamide [ No CAS ]
  • 16
  • [ 745784-04-7 ]
  • [ 112245-13-3 ]
  • (S)-4-(tert-butyl)-2-(3,5-difluoropyridin-2-yl)-4,5-dihydrooxazole [ No CAS ]
  • 17
  • [ 6624-49-3 ]
  • [ 112245-13-3 ]
  • C16H20N2O2 [ No CAS ]
 

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[ 112245-13-3 ]

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A1372174 [352545-44-9]

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Reason: Free-salt