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Chemical Structure| 693-58-3 Chemical Structure| 693-58-3
Chemical Structure| 693-58-3

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CAS No.: 693-58-3

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Product Details of [ 693-58-3 ]

CAS No. :693-58-3
Formula : C9H19Br
M.W : 207.15
SMILES Code : CCCCCCCCCBr
MDL No. :MFCD00000278
InChI Key :AYMUQTNXKPEMLM-UHFFFAOYSA-N
Pubchem ID :12742

Safety of [ 693-58-3 ]

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

Calculated chemistry of [ 693-58-3 ] Show Less

Physicochemical Properties

Num. heavy atoms 10
Num. arom. heavy atoms 0
Fraction Csp3 1.0
Num. rotatable bonds 7
Num. H-bond acceptors 0.0
Num. H-bond donors 0.0
Molar Refractivity 53.25
TPSA ?

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

0.0 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

3.24
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

5.43
Log Po/w (WLOGP)?

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

4.13
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.

4.06
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

3.73
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

4.12

Water Solubility

Log S (ESOL):?

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

-4.08
Solubility 0.0171 mg/ml ; 0.0000826 mol/l
Class?

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

Moderately soluble
Log S (Ali)?

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

-5.19
Solubility 0.00135 mg/ml ; 0.00000652 mol/l
Class?

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

Moderately 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

-4.36
Solubility 0.00896 mg/ml ; 0.0000433 mol/l
Class?

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

Moderately soluble

Pharmacokinetics

GI absorption?

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

 Low
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

 Yes
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.

-3.71 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

 2.0
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)

 3.46

Application In Synthesis of [ 693-58-3 ]

* 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 [ 693-58-3 ]

[ 693-58-3 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 693-58-3 ]
  • [ 13093-04-4 ]
  • [ 71181-83-4 ]
  • 2
  • [ 693-58-3 ]
  • [ 13093-04-4 ]
  • [ 71181-78-7 ]
  • 3
  • [ 693-58-3 ]
  • [ 518057-72-2 ]
  • 2-fluoro-5-(nonylamino)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
30% With potassium carbonate; In acetonitrile; for 4h;Reflux; The 2-fluoro-5-aminobenzoic acid amide [<strong>[518057-72-2]2-fluoro-5-aminobenzamide</strong>] (0.20g, 1 . 3mmol) and bromo nonane (0.30g, 1 . 4mmol) solution in acetonitrile (20 ml) is evenly stirring, by adding potassium carbonate K 2 CO 3 (0.25g, 1 . 8mmol) in. Heating to reflux the reaction mixture 4 hours. In the thin-layer chromatography (TLC) display raw materials after the disappear completely, through a small section of the silicon gel layer. Reducing pressure and evaporating the solvent, the use of silica gel for rapid column chromatography. The resulting compound (0.11g) to yield of 30%
30% With potassium carbonate; In acetonitrile; for 4h;Reflux; To a well-stirred solution of <strong>[518057-72-2]2-fluoro-5-aminobenzamide</strong> (43b)(0.20 g, 1.3 mmol) and 1-bromononane (0.30 g, 1.4 mmol) in ACN(20 mL) was added K2CO3 (0.25 g, 1.8 mmol). The reaction mixture was heated to reflux for 4 h. After the complete disappearance ofstarting material as indicated by TLC, the reaction mixture wassubjected to pass through a short pad of silica gel. The filtrate obtainedwas evaporated under reduced pressure and subjected topurification by flash column chromatography on silica gel. Thetitled compound (0.11 g) was obtained in 30% yield. 1H NMR(400 MHz, CDCl3) d 7.23e7.34 (m, 1H), 6.94 (d, J 8.8 Hz, 1H), 6.76(s, 1H), 6.62e6.71 (m, 1H), 6.28 (br. s., 1H), 3.70 (br. s., 1H), 3.11 (t,J 7.0 Hz, 2H),1.61 (quin, J 7.0 Hz, 2H),1.22e1.44 (m,12H), 0.89 (t,J 6.6 Hz, 3H); 13C NMR (101 MHz, CDCl3) d 165.6 (s, CONH2), 153.7(d, JCF 232 Hz, C2), 145.4 (d, JCF 2.0 Hz, C5), 120.1 (d, JCF 26 Hz,C1), 117.4 (d, JCF 9.1 Hz, C4), 116.5 (dd, JCF 12 Hz, C3), 114.3 (d,JCF 9.1 Hz, C6), 44.4, 31.9, 29.5, 29.4, 29.3, 27.1, 22.7, 14.1; LRMS(ESI) m/z 281 (M H, 100), 303 (M Na, 50); HRMS (ESI) calcdfor C16H26N2OF (M H) 281.2029, found 281.2033.
  • 4
  • [ 693-58-3 ]
  • [ 129150-68-1 ]
  • C22H37NO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
55.4% With potassium carbonate; In acetonitrile; at 80℃; for 24h;Inert atmosphere; General procedure: N-t-Boc scaffold (1.0 equiv, 15.3 mmol)was dissolved in acetonitrile (10.0 mL). Once dissolved, potassium carbonate(1.8 equiv, 27.3 mmol) was added all at once. The 1-bromononane (1.0 equiv,15.3 mmol) or the appropriate bromoalkane was added all at once via syringe andthe reaction was run under argon. The resulting reaction mixture was stirred underreflux conditions for 24 hours at 80C with an argon atmosphere. The solidwas removed via filtration and excess acetonitrile was evaporated under reducedpressure, giving a brown oil. Crude oil was then purified using flashchromatography with silica gel packed with 10% EtOAc/hexane and eluted with 25%EtOAc/hexane. The appropriate fractions were collected and the solvent wasevaporated under reduced pressure and recovered product was a yellow oil.
  • 5
  • [ 693-58-3 ]
  • [ 192130-34-0 ]
  • tert-butyl 4-(2-(nonylamino)ethyl)piperazine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
25% With potassium carbonate; potassium iodide; In acetonitrile; at 65℃; for 16h; Step 3: fert-Butyl 4-(2-(nonylamino)ethyl)piperazine-l -carboxylate Chemical Formula: C20H41N3O2 Molecular Weight: 355.57 [00633] To a solution of 1 -bromononane (1.81 g, 8.72 mmol) in MeCN (44 mL) was added 4-(2-aminoethyl)-l-boc-piperazine (2.0 g, 8.72 mmol), K2C03 (2.4 g, 17.4 mmol), and KI (145 mg, 0.872 mmol). The reaction was allowed to stir at 65 °C for 16 hours. The reaction mixture was cooled to room temperature, filtered, and the solids were washed with hexanes. The filtrate was extracted with hexanes, and the combined extracts were concentrated in vacuo. Purification by ISCO silica flash chromatography (0-20percent MeOH/DCM) provided fert-butyl 4- (2-(nonylamino)ethyl)piperazine-l-carboxylate (775 mg, 25percent). UPLC/ELSD: RT = 0.47 min. MS (ES): m/z (MH+) 356.41 for C20H41N3O2 (1738) XH-NMR (300 MHz, CDC13) delta: ppm 3.44 (br. m, 4H); 2.74 (t, 2H); 2.63 (t, 2H); 2.53 (t, 2H); 2.41 (br. m, 4H); 1.48 (br. m, 9H); 1.30 (br. m, 14H); 0.90 (t, 3H).
25% With potassium carbonate; potassium iodide; In acetonitrile; at 65℃; for 16h; To a solution of 1-bromononane (1.81 g, 8.72 mmol) in MeCN (44 mL) was added 4-(2-aminoethyl)-l -boc-piperazine (2.0 g, 8.72 mmol), K2CO3 (2.4 g, 17.4 mmol), and KI (145 mg, 0.872 mmol). The reaction was allowed to stir at 65 °C for 16 hours. The reaction mixture was cooled to room temperature, filtered, and the solids were washed with hexanes. The filtrate was extracted with hexanes, and the combined extracts were concentrated in vacuo. Purification by ISCO silica flash chromatography (0-20percent MeOH/DCM) provided fert-butyl 4- (2-(nonylamino)ethyl)piperazine-l -carboxylate (775 mg, 25percent).UPLC/ELSD: RT = 0.47 min. MS (ES): m/z (MH+) 356.41 for C20H41N3O21H NMR (300 MHz, CDCl3) delta: ppm 3.44 (br. m, 4H); 2.74 (t, 2H); 2.63 (t, 2H); 2.53 (t, 2H); 2.41 (br. m, 4H); 1.48 (br. m, 9H); 1.30 (br. m, 14H); 0.90 (t, 3H).
  • 6
  • [ 693-58-3 ]
  • [ 192130-34-0 ]
  • tert-butyl 4-(2-(dinonylamino)ethyl)piperazine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
44% With potassium carbonate; potassium iodide; In acetonitrile; at 65℃; for 16h; Step 1 : /er/-Butyl 4-(2-(dinonylamino)ethyl)piperazine-l-carboxylate Chemical Formula: C29H59N3O2 (3037) Molecular Weight: 481.81 [00831] A mixture of 1-bromononane (1.81 g, 8.72 mmol), 4-(2-aminoethyl)-l-boc- piperazine (2.0 g, 8.72 mmol), K2C03 (2.4 g, 17.4 mmol), KI (145 mg, 0.872 mmol) in 44 mL MeCN was allowed to stir at 65 °C for 16 hours. The reaction mixture was cooled to room temperature, filtered, and the solids were washed with hexanes. The filtrate was extracted with hexanes, and the combined extracts were concentrated in vacuo. Purification by ISCO silica flash chromatography (0-20percent MeOH/DCM) provided tot-butyl 4-(2- (dinonylamino)ethyl)piperazine-l-carboxylate (924 mg, 1.92 mmol, 44percent). (3038) UPLC/ELSD: RT = 1.99 min. MS (ES): m/z (MH+) 482.36 for C29H59N3O2 (3039) lH NMR (400 MHz, CDC13) delta: ppm 3.45 (br. m, 4H); 3.10 (br. m, 2H); 2.59 (br. m, 2H); 2.44 (br. m, 8H); 1.60-1.00 (br. m, 37H); 0.91 (t, 6H).
  • 7
  • [ 693-58-3 ]
  • [ 192130-34-0 ]
  • N-nonyl-N-(2-(piperazin-1-yl)ethyl)nonan-1-amine [ No CAS ]
 

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