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[ CAS No. 90322-32-0 ] {[proInfo.proName]}

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Chemical Structure| 90322-32-0
Chemical Structure| 90322-32-0
Structure of 90322-32-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 90322-32-0 ]

CAS No. :90322-32-0 MDL No. :MFCD09759125
Formula : C9H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ICISTTBZCYNXMA-UHFFFAOYSA-N
M.W : 177.16 Pubchem ID :23282284
Synonyms :

Calculated chemistry of [ 90322-32-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.93
TPSA : 63.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 1.69
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.629 mg/ml ; 0.00355 mol/l
Class : Soluble
Log S (Ali) : -2.63
Solubility : 0.411 mg/ml ; 0.00232 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.67
Solubility : 0.376 mg/ml ; 0.00212 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 90322-32-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 90322-32-0 ]

* 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.

  • Upstream synthesis route of [ 90322-32-0 ]
  • Downstream synthetic route of [ 90322-32-0 ]

[ 90322-32-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 136663-21-3 ]
  • [ 90322-32-0 ]
YieldReaction ConditionsOperation in experiment
65%
Stage #1: With lithium hydroxide monohydrate; water In tetrahydrofuran; methanol at 25℃; for 3 h;
Stage #2: With hydrogenchloride In tetrahydrofuran; methanol
To a solution of methyl 2-methylbenzo[d]oxazole-5-carboxylate (0.50 g, 2.6 mmol) in tetrahydrofuran/methanol/water (1: 1 : 1, 15 mL) was added lithium hydroxide hydrate (0.22 g, 5.2 mmol). The resulting mixture was stirred at 25 °C for 3 hours. On completion, the mixture was acidified by hydrochloric acid, resulting in formation of a solid. The solid was collected by filtration, washed with water and dried in vacuo. The residue was purified by silica gel chromatography [petroleum ether: ethyl acetate = 1 : 1] to give compound B-129 (0.30 g, 65percent yield) as a white solid.
Reference: [1] Patent: WO2016/100184, 2016, A1, . Location in patent: Paragraph 00321-00322
  • 2
  • [ 1445-45-0 ]
  • [ 1571-72-8 ]
  • [ 90322-32-0 ]
YieldReaction ConditionsOperation in experiment
80% at 65℃; for 5 h; 2-methyl benzooxazol-5-carboxylic acid: A mixture of 3-amino-4-hydroxybenzoic acid (1.5 g, 9.79 mmol) and trimethyl orthoacetate (15 mL, large excess) was heated at 65° C. for 5 hrs under argon. The reaction mixture was cooled to room temperature, filtered, washed with hexanes. The filtrate was concentrated in vacuo to afford the product as a yellow solid (1.4 g, 80percent): 1H NMR (500 MHz, CD3OD) δ 8.26 (d, J=1.7 Hz, 1H), 8.07 (dd, J=8.5, 1.6 Hz, 1H), 7.67 (d, J=8.2 Hz, 1H), 2.67 (s, 1H); MS(APCI, M+1): 178.10.
Reference: [1] Patent: US2005/84506, 2005, A1, . Location in patent: Page/Page column 40-41
  • 3
  • [ 1445-45-0 ]
  • [ 2374-03-0 ]
  • [ 90322-32-0 ]
Reference: [1] Patent: US2003/73707, 2003, A1,
  • 4
  • [ 91004-38-5 ]
  • [ 90322-32-0 ]
Reference: [1] Journal of the American Chemical Society, 1953, vol. 75, p. 6237
  • 5
  • [ 108-24-7 ]
  • [ 1571-72-8 ]
  • [ 90322-32-0 ]
Reference: [1] Patent: US2609371, 1949, ,
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