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[ CAS No. 7210-73-3 ] {[proInfo.proName]}

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Chemical Structure| 7210-73-3
Chemical Structure| 7210-73-3
Structure of 7210-73-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7210-73-3 ]

CAS No. :7210-73-3 MDL No. :MFCD11112113
Formula : C7H9NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :YJWKNFZGGQBYGD-UHFFFAOYSA-N
M.W : 171.22 Pubchem ID :567306
Synonyms :

Calculated chemistry of [ 7210-73-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.43
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.17
TPSA : 67.43 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) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 1.91
Log Po/w (WLOGP) : 1.63
Log Po/w (MLOGP) : 0.37
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 1.76

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.24
Solubility : 0.978 mg/ml ; 0.00571 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.192 mg/ml ; 0.00112 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.16
Solubility : 1.19 mg/ml ; 0.00697 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.46

Safety of [ 7210-73-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7210-73-3 ]

* 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.

  • Upstream synthesis route of [ 7210-73-3 ]
  • Downstream synthetic route of [ 7210-73-3 ]

[ 7210-73-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 7210-73-3 ]
  • [ 14542-15-5 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 2335 - 2339
  • 2
  • [ 7210-73-3 ]
  • [ 14542-16-6 ]
YieldReaction ConditionsOperation in experiment
52% With lithium hydroxide In tetrahydrofuran; methanol; water at 20℃; for 1 h; To asolution of ethyl 4-methylthiazole-2-carboxylate 8a (884 mg, 5.16 mmol) in a mixture of H2O/MEOH/THF= 1:1:1 (12 mL) was added LiOH (310 mg, 13.0 mmol). The solution was stirred at room temperature for 1 hour. The resulting mixture was diluted by water and washed with ethyl acetate. The aqueous phase was adjusted pH to 3 by slowly adding HCl 1M and extracted with ethyl acetate. The combined organic layer was dried over MgSO4 and concentrated under reduced pressure to give 4-methylthiazole-2-carboxylic acid 9 (384 mg, 52percent) without further purification: 1H-NMR (400 MHz, CD3OD) δ 7.48 (s, 1H), 2.47 (d, J = 0.92,1H).
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 1, p. 140 - 144
[2] Helvetica Chimica Acta, 1944, vol. 27, p. 1437
[3] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 2335 - 2339
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