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[ CAS No. 7689-03-4 ] {[proInfo.proName]}

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Chemical Structure| 7689-03-4
Chemical Structure| 7689-03-4
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Product Details of [ 7689-03-4 ]

CAS No. :7689-03-4 MDL No. :MFCD00081076
Formula : C20H16N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :VSJKWCGYPAHWDS-FQEVSTJZSA-N
M.W : 348.35 Pubchem ID :24360
Synonyms :
Campathecin;CPT;(+)-Camptothecin;20(S)-Camptothecine;d-Camptothecin;Camptothecine;NSC 94600;MAG-CPT;(S)-(+)-Camptothecin
Chemical Name :(S)-4-Ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione

Calculated chemistry of [ 7689-03-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 95.31
TPSA : 81.42 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 1.74
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 3.29
Consensus Log Po/w : 2.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.49
Solubility : 0.114 mg/ml ; 0.000327 mol/l
Class : Soluble
Log S (Ali) : -3.07
Solubility : 0.299 mg/ml ; 0.000858 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.83
Solubility : 0.00052 mg/ml ; 0.00000149 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.84

Safety of [ 7689-03-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P270-P264-P301+P310+P330-P405 UN#:1544
Hazard Statements:H301 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 7689-03-4 ]

* 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 [ 7689-03-4 ]

[ 7689-03-4 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 91421-43-1 ]
  • [ 67656-30-8 ]
  • [ 7689-03-4 ]
  • 2
  • [ 123-38-6 ]
  • [ 7689-03-4 ]
  • [ 78287-27-1 ]
YieldReaction ConditionsOperation in experiment
95.4% With sulfuric acid; dihydrogen peroxide; acetic acid; at -5 - 5℃; for 0.166667h; Adding 80 g of camptothecin, 840 g of glacial acetic acid and 368 g of concentrated sulfuric acid to a 5 L reactor, and then mechanically stirring, after total dissolution80 g of propionaldehyde was added, and 102 g of hydrogen peroxide was further added thereto, and the reaction was carried out at a temperature of -5 to 5 C for 10 minutes. Add 10 kg of purified water to the system and mix itCrystal 2h, suction filtration to obtain 72.5 g of 7-ethylcamptothecin, the yield was 95.4%.
62% FeSO4·7H2O 4.2g (15.1mmol) was added to a 500mL three-necked flask.Propylaldehyde 2.18mL (30.2mmol),120 mL of water, 105 mL of glacial acetic acid, 1.75 g (5 mmol) of camptothecin, and stirred.After cooling to 5 C, 30 mL of concentrated sulfuric acid was added to obtain a yellow transparent solution.1.86 mL (17.6 mmol) of 30% H 2 O 2 was added dropwise, and the reaction was carried out at 5 to 8 C for 15 min.Pour into 500 mL of ice water, adjust the pH to 8, and precipitate a large amount of yellow solid. filter,The filter cake was washed with a small amount of water to obtain 1.22 g of 7-ethylcamptothecin, yield: 62%.
Step - a:; Camptothecin (100 g) is taken in DM water (2000 ml), adding slowly concentrated sulfuric acid (1100 ml) at a temperature ranging between 45 - 55C, further maintaining the temperature around 60C for a period 2 hours to 4 hours, cooling the mixture to about minus 3C, adding propionaldehyde (48ml) and maintaining the temperature between 0 to 3C. Adding ferrous sulphate, hydrogen peroxide (130 ml), raising the temperature up to about 30C and maintaining for about 2 hours. Charging this mixture to a solution of aqueous sodium sulphate, extracting with chloroform (3x5 I), followed by washing the chloroform layer with water, separating chloroformlayer and removing completely chloroform under vacuum up to below 45C, obtaining a residue, treating it with dimethyl formamide (3900 ml) at a temperature ranging between 80 -100C, cooling to 0 to 5C, filtering, washing with methanol, drying to obtain the required product of 7-ethylcamptothecin (68g).
  • 3
  • [ 802294-64-0 ]
  • [ 7689-03-4 ]
  • [ 78287-27-1 ]
  • 4
  • [ 71-23-8 ]
  • [ 7689-03-4 ]
  • [ 78287-27-1 ]
  • [ 139080-89-0 ]
  • [ 96962-27-5 ]
  • 5
  • [ 7689-03-4 ]
  • [ 96-22-0 ]
  • [ 78287-27-1 ]
  • 6
  • [ 34404-33-6 ]
  • [ 7689-03-4 ]
  • (R)-2-tert-Butoxycarbonylamino-propionic acid (S)-4-ethyl-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-4-yl ester [ No CAS ]
  • 7
  • [ 1878-91-7 ]
  • [ 7689-03-4 ]
  • camptothecin-20-O-bromophenoxyacetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
87.1% With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃; for 20h; The mixture of camptothecin (30 mg, 0.086 mmol), 4-bromophenoxyacetic acid (41 mg, mmol), EDCI (60 mg, 0.31 mmol), DMAP (5 mg, 0.047 mmol) and dichloromethane (5 ml) was stirred in the room temperature for 20 h, then dichloromethane (20 ml) was added to the solution. Organic layer was washed with water (20 ml), saturated NaHCO3 aqueous solution (10 ml) and brine (20 ml), and then dried over MgSO4. After the solvent was removed under reduced pressure, the resulting solid was recrystallized from ethyl acetate to afford 42 mg camptothecin-20-O-bromophenoxyacetate, yield: 87.1%, mp 232-234 C. (dec.). The chemical structure analysis was performed by 1HNMR (CDCl3, 600 MHz): delta 8.67 (s, 1H, Ar-H), 8.26 (d, 1H, Ar-H), 8.10 (d, 1H, Ar-H), 7.90 (t, 1H, Ar-H), 7.73 (t, 1H, Ar-H), 7.43 (d, 2H, Ar-H), 7.23 (s, 1H, Ar-H), 6.97 (d, 2H, Ar-H), 5.53 (d, 1H, H17), 5.45 (d, 1H, H17), 5.31 (s, 2H, H5), 5.15, 5.00 (dd, 2H, OCH2CO), 2.08 (d, 2H, CH2), 1.02 (t, 3H, CH3).
  • 8
  • [ 7689-03-4 ]
  • [ 72040-64-3 ]
  • 6-biotinylaminocaproic acid-(20s)-camptothecin [ No CAS ]
YieldReaction ConditionsOperation in experiment
39% With dmap; diisopropyl-carbodiimide; In N,N-dimethyl-formamide; at 20℃; for 48h;Inert atmosphere; General procedure: To a mixture of Biotin or 6-biotinylaminocaproic acid (0.3 mmol), camptothecin analogues (0.1 mmol) and DMF (2.5 mL) was added, 4-Dimethylaminopyridine (DMAP) (0.01 mmol) was added and N, N'-Diisopropylcarbodiimide) (DIC) (0.6 mmol) dropwise. The reaction mixture was stirred at room temperature for 2 days under N2. Solvent were removed under a reduced. The residue was purified on a silica gel chromatography (CHCl3:CH3OH = 15:1?9:1) to afford the product Biotin-(20s)-camptothecin (11). Yellow amorphous powder, yield 60percent;
  • 9
  • [ 3425-61-4 ]
  • [ 7689-03-4 ]
  • [ 78287-27-1 ]
  • 11
  • [ 57876-69-4 ]
  • [ 7689-03-4 ]
  • 13
  • [ 1643-16-9 ]
  • [ 7689-03-4 ]
  • [ 401478-54-4 ]
YieldReaction ConditionsOperation in experiment
80.0% With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃; for 20h; The mixture of camptothecin (10 mg, 0.029 mmol), <strong>[1643-16-9]4-isopropylphenoxyacetic acid</strong> (8 mg, 0.42 mmol), EDCI (28 mg, 0.15 mmol), DMAP (2 mg, 0.02 mmol) and dichloromethane (3 ml) was stirred in the room temperature for 20 h, then dichloromethane (20 ml) was added to the solution. Organic layer was washed with water (20 ml), saturated NaHCO3 aqueous solution (10 ml) and brine (20 ml), and then dried over MgSO4. After the solvent was removed under reduced pressure, the resulting solid was separated by column chromatography (eluent: CHCl3:CH3OH 9:1) to afford 12 mg camptothecin-20-O-4-isopropylphenoxyacetate, yield: 80.0%, mp 208-210 C. The chemical structure analysis was performed by 1HNMR (CDCl3, 600 MHz): delta 8.42 (s, 1H, Ar-H), 8.23 (d, 1H, Ar-H), 7.98 (d, 1H, Ar-H), 7.85 (t, 1H, Ar-H), 7.69 (t, 1H, Ar-H), 7.10 (s, 2H, Ar-H), 6.84 (d, 2H, Ar-H), 5.63 (d, 1H, H17), 5.63 (d, 1H, H17), 5.25 (q, 2H, H5), 4.84 (q, 2H, OCH2CO), 2.72 (m, 1H, CHMe2), 2.21 (dm, 2H, CH2), 1.00 (m, 9H, CH3).
  • 14
  • ferrous(II) sulfate heptahydrate [ No CAS ]
  • [ 123-38-6 ]
  • [ 7689-03-4 ]
  • [ 78287-27-1 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid; dihydrogen peroxide; acetic acid; In water; EXAMPLE 27 (Preparation of 7-ethylcamptothecin) Ferrous sulfate heptahydrate (350 mg, 1.25 m-mol) was dissolved in water (10 ml). Propionaldehyde (144 mg, 2.48 m-mol) was added to the solution and dissolved therein by addition of acetic acid (10 ml). Camptothecin (175 mg, 0.5 m-mol) was suspended in the solution and then dissolved therein by addition of concentrated sulfuric acid (2 ml) in small portions. To this solution was added dropwise under ice-cooling and agitation a 30percent aqueous solution of hydrogen peroxide (144 mg, 1.27 m-mol) in small portions. The agitation was continued for 15 minutes under ice-cooling. The reaction mixture was diluted with ice water (500 ml) and then extracted with chloroform (800 ml). The chloroform layer was dried with magnesium sulfate, filtered and evaporated until dryness under reduced pressure. The residue was subjected to column chromatography (chloroform) through silica gel (10 g) to effect separation and purification of the product whereby 105 mg (55.8percent) of the objective compound were obtained as light yellow white crystals. The analytical data of the resultant product were identical with those of the product obtained in Example 26.
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