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Chemical Structure| 2516-47-4 Chemical Structure| 2516-47-4

Structure of 1-Cyclopropylmethanamine
CAS No.: 2516-47-4

Chemical Structure| 2516-47-4

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Product Details of [ 2516-47-4 ]

CAS No. :2516-47-4
Formula : C4H9N
M.W : 71.12
SMILES Code : NCC1CC1
MDL No. :MFCD00037147
InChI Key :IGSKHXTUVXSOMB-UHFFFAOYSA-N
Pubchem ID :75646

Safety of [ 2516-47-4 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H225-H314
Precautionary Statements:P210-P280-P305+P351+P338-P310
Class:3(8)
UN#:2733
Packing Group:Ⅱ

Computational Chemistry of [ 2516-47-4 ] Show Less

Physicochemical Properties

Num. heavy atoms 5
Num. arom. heavy atoms 0
Fraction Csp3 1.0
Num. rotatable bonds 1
Num. H-bond acceptors 1.0
Num. H-bond donors 1.0
Molar Refractivity 21.94
TPSA ?

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

26.02 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.36
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

0.03
Log Po/w (WLOGP)?

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

0.29
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.

0.35
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

0.72
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.55

Water Solubility

Log S (ESOL):?

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

-0.23
Solubility 41.5 mg/ml ; 0.584 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.

-0.13
Solubility 52.9 mg/ml ; 0.743 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

-0.38
Solubility 29.4 mg/ml ; 0.414 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.

-6.71 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

 3.0
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 [ 2516-47-4 ]

* 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 [ 2516-47-4 ]

[ 2516-47-4 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 1121-60-4 ]
  • [ 67-56-1 ]
  • [ 10521-08-1 ]
  • [ 2516-47-4 ]
  • N-Cyclopropylmethyl-2,6-di<2>pyridyl-4-piperidon-3-carbonsaeuremethylester [ No CAS ]
  • 2
  • [ 31872-62-5 ]
  • [ 2516-47-4 ]
  • [ 842143-89-9 ]
YieldReaction ConditionsOperation in experiment
In ethanol; at 85℃; for 48h; 4-METHOXY-3-NITROPYRIDINE (10.0 g, 64 MMOL), cyclopropylmethyl amine (4.56 g, 64 MMOL), and EtOH (7 mL) were combined in a sealed tube and heated to 85 °C with vigourous shaking for 48 h. The mixture was concentrated in vacuo to afford the desired compound as a solid (12.0 g). MS (ES+) m/z 194 [M+H] +.
  • 3
  • [ 106157-91-9 ]
  • [ 2516-47-4 ]
  • [ 50607-30-2 ]
  • 2-(2-Amino-pyrimidin-4-yl)-1-cyclopropylmethyl-1,5,6,7-tetrahydro-pyrrolo[3,2-c]pyridin-4-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
49% In ethanol; at 70℃; for 3h; EXAMPLE 59 2-(2-Amino-pyrimidin-4-yl)-1-cyclopropylmethyl-1,5,6,7-tetrahydro-pyrrolo[3,2-c]pyridin-4-one A mixture of 1-(2-aminopyrimidin-4-yl)-2-bromoethanone hydrobromide (0.9 g, 3 mmol), cyclopropylmethylamine (0.85 g, 12 mmol, 1.03 mL) and <strong>[50607-30-2]piperidin-2,4-dione</strong> (0.51 g, 4.5 mmol), dissolved in absolute ethanol (10 mL), was stirred under heating at 70° C. for 3 hours in a glass pressure tube. Ethanol was evaporated off and the crude reaction mixture was purified by flash chromatography on silica gel (eluant: DCM/MeOH 4:1) and then by crystallization from MeOH. The title compound was obtained as white solid (0.42 g, 49percent yield). 1H NMR (400 MHz, DMSO-D6) delta ppm 0.30-0.48 (m, 4 H) 1.12-1.26 (m, 1 H) 2.97 (t, J=6.77 Hz, 2 H) 3.45 (t, J=6.46 Hz, 2 H) 4.61 (d, J=7.07 Hz, 2 H) 7.34-7.44 (d, J=6.95Hz, 1 H and one s, 1H) 7.71 (s, 1 H) 8.15 (d, J=6.95 Hz, 1 H) 8.31 (s, 1 H).
  • 4
  • [ 149057-19-2 ]
  • [ 2516-47-4 ]
  • [ 1311150-59-0 ]
  • 5
  • [ 3012-80-4 ]
  • [ 24424-99-5 ]
  • [ 2516-47-4 ]
  • [ 1429383-54-9 ]
YieldReaction ConditionsOperation in experiment
Step A. tert-Bu yl cyclopropylmethyl((l-methyl-lH-benzo[d]imidazol-2- yl)methyl)carbamate To a mixture of [1 -methyl- lH-benzo[d]imidazole-2-carbaldehyde (1.78 g, 11.11 mmol) and cyclopropylmethanamine (0.790 g, 11.1 1 mmol) was added a 2 mL of anhydrous acetonitrile and the solvent was removed under reduced pressure on a rotary evaporator. This precedure was repeated several times until a chalky solid was obtained. This was then dissolved in 100 mL of DCM, cooled to 0 C, and NaBH(OAc)3 (3.53 g, 16.67 mmol) was added in one portion. After 30 min, the mixture was re-cooled to 0 C and then triethylamine (4.65 mL, 33.3 mmol) and di-ieri-butyl dicarbonate (2.91 g, 13.34 mmol) were added. The reaction mixture was allowed to warm to ambient temperature overnight, at which time it was quenched by addition of 100 mL of water and extracted with DCM (100mLx2). The combined organic layers were dried over Na2S04, filtered and the filtrate was concentrated under reduced pressure. The residue was suspended in acetonitrile and filtered to remove insoluble impurities. The filtrate was concentrated under reduced pressure. Purification of the residue by flash chromatography on silica gel (eluent: 0 to 25% EtOAc/hexane) provided the title compound. Mass Spectrum (ESI) m/z = 316 (M+l).
  • 6
  • [ 1006-68-4 ]
  • [ 2516-47-4 ]
  • [ 1552274-18-6 ]
YieldReaction ConditionsOperation in experiment
250 mg With trifluoroacetic acid; In 1,2-dichloro-benzene; at 200℃; for 1.5h;Microwave irradiation; 1-(Cyclopropylmethyl)-5-phenyl-1H-imidazole (EV-AS5429-002)- Step 1 To a solution of <strong>[1006-68-4]5-phenyl-1,3-oxazole</strong> (CAS 1006-68-4, 1.00 g, 6.90 mmol) and cyclopropyl-methylamine (CAS 2516-47-4, 980 mg, 13.8 mmol) in o-dichlorobenzene (10 ml) was added trifluoroacetic acid (1.054 ml, 13.78 mmol). The reaction was stirred at 200C under microwave irradiation for 1.5h. The mixture was poured into a mixture of 1M aqueous sodium hydroxide (20 ml) and saturated aqueous sodium chloride (40 ml) and extracted with ethyl acetate (3x20 ml). The combined organic extracts were dried over sodium sulfate and concentrated in vacuo. The crude material was purified with an SCX-II cartridge. The cartridge was washed sequentially with MeOH then with 2M ammonia in MeOH. The ammonia/MeOH washings were concentrated in vacuo to obtain 250 mg of 1-(cyclopropylmethyl)-5-phenyl-1H- imidazole (EV-AS5429-002) as a brown solid. LCMS (method D): retention time 0.71min, M/z = 199 (M + 1).
  • 7
  • [ 408328-13-2 ]
  • [ 2516-47-4 ]
  • 6-bromo-N-(cyclopropylmethyl)benzo[d]thiazol-2-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% In 1,4-dioxane; at 80℃; for 12h; General procedure: A mixture of <strong>[408328-13-2]2,6-dibromobenzo[d]thiazole</strong> (293 mg, 1.00 mmol) and corresponding amine (3 eq) in1,4-dioxane (3 mL) was heated to 80 C overnight. After cooling to room temperature, the solvent was removed by vacuum and the resulting residue was dissolved in ethyl acetate (50 mL), and washed with brine (10 mL * 3). The organic layer was dried over Na2SO4, and concentrated in vacuum to give the desired product.
  • 8
  • [ 133446-99-8 ]
  • [ 2516-47-4 ]
  • 2-(cyclopropylmethyl)-5-nitro-2,3-dihydro-1H-isoindol-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
1 g In tetrahydrofuran; for 8h;Reflux; 2-Bromo-4-nitro - benzoic acid methyl ester (2 g, 10.9 mmol) wasdissolved in tetrahydrofuran (6 mL), and under ice cooling was added dropwisethereto cyclopropylmethyl amine (1 g, 14.1 mmol), the addition was complete thereaction was heated at reflux for 8 hours. The reaction mixture was cooledto room temperature to precipitate a white solid, the filter cake washed with alittle ethanol and dried to obtain2-cyclopropylmethyl-methyl-5-nitro-2,3-dihydro-- isoindol-1-one (yellow Thesolid, 1 g).
  • 9
  • [ 35344-95-7 ]
  • [ 2516-47-4 ]
  • C8H11N3 [ No CAS ]
  • 10
  • [ 579514-75-3 ]
  • [ 2516-47-4 ]
  • C15H20N2O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In ethanol; General procedure: To a solution fo <strong>[579514-75-3]tert-butyl 4-fluoro-3-nitrobenzoate</strong> (560 mg, 2.3 mmol) in 20mL of EtOH were added butan-1-amine (853 mg, 11.6 mmol) and stirred at rt for 2 h.The reaction mixture was concentrated to dryness, and the residue was dissolved inEtOAc (10 x 3 mL) and washed with brine (10 mL). The combined organic layerswere dried over MgSO4, and concentrated in vacuo to afford the product tert-butyl 4-(butylamino)-3-nitrobenzoate (35b) as yellow-orange solid (490 g, 72% yield).
 

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