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Chemical Structure| 351329-88-9 Chemical Structure| 351329-88-9
Chemical Structure| 351329-88-9

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CAS No.: 351329-88-9

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Product Details of [ 351329-88-9 ]

CAS No. :351329-88-9
Formula : C13H21NO
M.W : 207.31
SMILES Code : O=CNC12CC3(C)CC(C2)(C)CC(C3)C1
MDL No. :MFCD01825787
InChI Key :NYQWYYMEIBHRSB-UHFFFAOYSA-N
Pubchem ID :2842768

Safety of [ 351329-88-9 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H332-H335
Precautionary Statements:P261-P280-P305+P351+P338

Calculated chemistry of [ 351329-88-9 ] Show Less

Physicochemical Properties

Num. heavy atoms 15
Num. arom. heavy atoms 0
Fraction Csp3 0.92
Num. rotatable bonds 2
Num. H-bond acceptors 1.0
Num. H-bond donors 1.0
Molar Refractivity 61.17
TPSA ?

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

29.1 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.34
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

3.55
Log Po/w (WLOGP)?

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

2.48
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.

3.03
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

2.85
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.85

Water Solubility

Log S (ESOL):?

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

-3.23
Solubility 0.122 mg/ml ; 0.000589 mol/l
Class?

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

Soluble
Log S (Ali)?

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

-3.85
Solubility 0.0295 mg/ml ; 0.000143 mol/l
Class?

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

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

-3.17
Solubility 0.142 mg/ml ; 0.000684 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

 Yes
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

 Yes
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.

-5.04 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

 0.0
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

1.0 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<2.0
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)

 3.58

Application In Synthesis of [ 351329-88-9 ]

* 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 [ 351329-88-9 ]

[ 351329-88-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 702-79-4 ]
  • [ 77287-34-4 ]
  • [ 351329-88-9 ]
YieldReaction ConditionsOperation in experiment
95% Example 1 300 g (1.83 mol) of <strong>[702-79-4]1,3-dimethyladamantane</strong> (<strong>[702-79-4]1,3-DMA</strong>) and 900 ml of sulfuric acid 96% (16.2 mol) are mixed and cooled to 0C to 5C. 84 ml (1.20 mol) of nitric acid 65% are added under vigorous stirring over a time period of 4.5 hours, keeping the temperature between 0C to 5C. Stirring is continued overnight at that temperature. This solution is concurrently added together with 180 ml of formamide (4.53 mol) into a vessel precharged with sulfuric acid 96% (150 ml) preheated to 55 - 60C, over the time period of two hours, keeping the internal temperature at T = 55C - 60C. After completion of the formylation, the mixture is cooled to 5C and quenched into a cold solution (0C), containing water (720 ml), aqueous ammonia 30% (480 ml) and dichloromethane (900 ml), while keeping the temperature below 25C. The aqueous acidic layer is re-extracted with 450 ml of dichloromethane. The combined organic layers are washed three times with 600 ml water. With the last washing the pH is corrected to 8 to 9 using aqueous ammonia. N-Formyl-1-amino-3,5-dimethyladamantane is obtained as a solution in dichloromethane, which can be used in the subsequent step. Solvent removal gives 360 g of N-Formyl-1-amino-3,5-dimethyladamantane (NFORM) (yield 95%). The purity as measured by GC is 98%.
89.3% EXAMPLE 1 Synthesis of 1-formamido-3,5-dimethyladamantane In sequence, 4 mL 65% technical nitric acid and then within three hours 50 mL 98% technical sulfuric acid are added to 6.572 g (40 mmol) <strong>[702-79-4]1,3-dimethyladamantane</strong> at 0 C. It is stirred over night at 0 C. and the mixture is poured at 0 C. onto 100 mL formamide in a round bottom flask which is provided with a drying tube. This mixture is stirred for 30 min at 0 C. and for 90 min at room temperature and 200 mL dichloromethane and 200 mL water are added. After phase separation, the organic phase is washed with water and 2 % NaHCO3-solution, is dried, over Na2SO4 and is freed from solvents at the rotary evaporator. The remaining oil is chromatographically purified (SiO2, CHCl3/acetone (20:1), Rf=0.39). 7.41 g (89.3%) of the formamide are obtained as a nearly colourless solid. 1H-NMR (CDCl3, TMS, 400.13 MHz): delta=0.87 ppm, s, 6 H; 1.15 ppm, s, 2 H; 1.2-1.35ppm, m, 4H; 1.35-1.55ppm, m, 4H; 1.65-1.78ppm, m, 2H; 2.10 -2.27 ppm, m, 1 H; 5.90 and 7.21 ppm; each br., s, 1 H; 8.02, 8.20 and 8.27 ppm, each s., 1 H. 13C-NMR (CDCl3, TMS, 100.61 MHz): delta=29,46, 30.01, 32.00, 40.21, 41.85, 47.63, 49.94, 51.83, 160.15/162.24 ppm. MS: m/z=207 (M+), 192, 150, 136, 106, 91, 79.
Example 5Preparation of 1-formamido-3,5-dimethyladamantane[0067] <strong>[702-79-4]1,3-dimethyladamantane</strong> containing 0.05% or less of the impurity 1 ,3,5, trimethyladamantane, as prepared in Example 2, is treated with nitric acid followed by sulfuric acid at 0 0C. The reaction is stirred over night at 0 0C. The reaction mixture is poured onto 100 ml_ formamide (at 0 0C) in a round bottom flask which is equipped with a drying tube. The reaction is stirred at 0 0C for 30 min and then at room temperature for 90 min. Dichloromethane and water are then added. The organic phase is removed and washed with water and a 2 % NaHCO3-solution, dried over Na2SO4 and concentrated in vacuo. The resulting oil is purified via column chromatography to yield the title compound as a solid.
  • 2
  • [ 702-79-4 ]
  • [ 351329-88-9 ]
 

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