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[ CAS No. 121-92-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 121-92-6
Chemical Structure| 121-92-6
Structure of 121-92-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 121-92-6 ]

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Product Details of [ 121-92-6 ]

CAS No. :121-92-6 MDL No. :MFCD00007251
Formula : C7H5NO4 Boiling Point : No data available
Linear Structure Formula :(O2N)C6H4COOH InChI Key :AFPHTEQTJZKQAQ-UHFFFAOYSA-N
M.W : 167.12 Pubchem ID :8497
Synonyms :

Calculated chemistry of [ 121-92-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.22
TPSA : 83.12 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.77
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 1.29
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : -0.93
Consensus Log Po/w : 0.69

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.27
Solubility : 0.904 mg/ml ; 0.00541 mol/l
Class : Soluble
Log S (Ali) : -3.2
Solubility : 0.106 mg/ml ; 0.000637 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.15
Solubility : 12.0 mg/ml ; 0.0716 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 121-92-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P273-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335-H412 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 121-92-6 ]

* 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 [ 121-92-6 ]

[ 121-92-6 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 42303-42-4 ]
  • [ 121-92-6 ]
  • [ 1370340-94-5 ]
YieldReaction ConditionsOperation in experiment
76% With pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; at 20℃; for 3h;Inert atmosphere; To the suspension of 3-nitrobenzoic acid ( 1 g, 5.98 mmol) in pyridine ( 10ml) <strong>[42303-42-4]ethyl <strong>[42303-42-4]1-aminocyclopropanecarboxylate hydrochloride</strong></strong> ( 1.090 g, 6.58 mmol) was added followed by EDC.HC1 (1.721 g, 8.98 mmol) under nitrogen. Reaction mixture was stirred at room temperature for 3hrs. Reaction mixture was diluted with cold water ( 100ml) and extracted with ethyl acetate (2X25ml). Separated organic layer was washed with brine and water, dried over sodium sulfate and concentrated under vacuum till dryness to obtain product ( 1.26g, 76%). NMR (400 MHz, CDC13) 8 (ppm): 8.59 (bs, 1H), 8.41-8.38 (m, 1H), 8.20-8. 18(m, 1H), 7.68 (t, 1H, J=8Hz), 6.82 (bs, 1H), 4.19 (q, 2H, J=7.2Hz), 1.70- 1.34 (m, 2H), 1.37- 1.33 (m, 2H), 1.26(t,3H,J=7.2Hz). ESI- MS (m/z): 279.58 (M+l)
  • 2
  • [ 88675-24-5 ]
  • [ 121-92-6 ]
  • [ 1456714-32-1 ]
YieldReaction ConditionsOperation in experiment
240 mg With pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; at 22 - 26℃; for 10h;Inert atmosphere; Step-a: Synthesis of 3-Nitro-N-(tetrahydrofuran-3-yl)benzamide Tetrahydrofuran-3-amine (0.1 g, 1.148 mmol) and 3-nitrobenzoic acid (0.192 g, 1.148 mmol) were taken in pyridine (2 ml), to the mixture EDC.HCl (0.220 g, 1.148 mmol) was added, the reaction mixture was stirred under nitrogen for 10 hrs at room temperature. The reaction mixture was diluted with cold water (15 ml), extracted with ethyl acetate (2*10 ml). Combined organic layer was washed with satd. aq. sod bicarbonate and dil HCl, the organic layer was dried over sodium sulfate and concentrated under vacuum to afford the title product (240 mg). 1HNMR (400 MHz, CDCl3): delta 8.62-8.61 (m, 1H), 8.39-8.36 (m, 1H), 8.19-8.17 (m, 1H), 7.67 (t, 1H, J=8 Hz), 6.62 (d, 1H, J=6 Hz), 4.79-4.75 (m, 1H), 4.08-4.00 (m, 1H), 3.93-3.83 (m, 3H), 2.44-2.37 (m, 1H), 2.01-1.98 (m, 1H).
  • 3
  • [ 42303-42-4 ]
  • [ 121-92-6 ]
  • [ 1456714-42-3 ]
YieldReaction ConditionsOperation in experiment
76% With pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; at 22 - 26℃; for 3h;Inert atmosphere; Step-a: Synthesis of Ethyl 1-(3-nitrobenzamido)cyclopropanecarboxylate To the suspension of 3-nitrobenzoic acid (1 g, 5.98 mmol) in pyridine (10 ml) <strong>[42303-42-4]ethyl <strong>[42303-42-4]1-aminocyclopropanecarboxylate hydrochloride</strong></strong> (1.090 g, 6.58 mmol) was added followed by EDC.HCl (1.721 g, 8.98 mmol) under nitrogen. Reaction mixture was stirred at room temperature for 3 hrs. Reaction mixture was diluted with cold water (100 ml) and extracted with ethyl acetate (2*25 ml). Separated organic layer was washed with brine and water, dried over sodium sulfate and concentrated under vacuum till dryness to obtain product (1.26 g, 76%). 1H NMR (400 MHz, CDCl3) delta (ppm): 8.59 (bs, 1H), 8.41-8.38 (m, 1H), 8.20-8.18 (m, 1H), 7.68 (t, 1H, J=8 Hz), 6.82 (bs, 1H), 4.19 (q, 2H, J=7.2 Hz), 1.70-1.34 (m, 2H), 1.37-1.33 (m, 2H), 1.26 (t, 3H, J=7.2 Hz). ESI-MS (m/z): 279.58 (M+1)
  • 4
  • [ 78287-27-1 ]
  • [ 121-92-6 ]
  • 7-ethylcamptothecin-20(S)-O-m-nitrobenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
77.1% With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 2 - 20℃; for 2.25h; 7-Et-CPT (0.75?g, 2?mmol), EDCI (1.53g, 8?mmol) and DMAP (1.47?g, 12?mmol) were added to a solution of m-nitrobenzoic acid (1.00?g, 6?mmol) in 100?mL of CH2Cl2 with stirring at 2?°C for 15?min. The mixture was stirred at room temperature for 2?h and was poured onto 100?ml ice water. The obtained organic layer was washed with dilute hydrochloric acid and saturated salt water in turn, and concentrated. The crude product was chromatographically separated with CH2Cl2-THF as eluent. The pure product 3g (0.81?g) was obtained as almost white powder, yield 77.1percent, purity 98.97percent (HPLC), mp 272-274?°C. 1H NMR (CDCl3, 500?MHz) delta: 1.11 (t, J?=?7.5?Hz, 3H, 19-H), 1.40 (t, J?=?7.8?Hz, 3H, 30-H), 2.37-2.49 (m, 2H, 18-H), 3.20 (q, 2H, 29-H), 5.25 (d, J?=?18.5?Hz, 1H, 5-H), 5.29 (d, J?=?19.0?Hz, 1H, 5-H), 5.49 (d, J?=?17.0?Hz, 1H, 17-H), 5.79 (d, J?=?17.0?Hz, 1H, 17-H), 7.25 (s, 1H, 14-H), 7.68 (m, 2H, 10, 27-H), 7.77 (t, J?=?7.5?Hz, 1H, 11-H), 8.13 (t, J?=?9.8?Hz, 2H, 9,12-H), 8.40 (d, J?=?7.5?Hz, 1H, 24-H), 8.46 (m, 1H, 26-H), 8.93 (s, 1H, 28-H). ESI-MS m/z: 526.2 (M?+?1)+.
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