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[ CAS No. 16841-19-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 16841-19-3
Chemical Structure| 16841-19-3
Chemical Structure| 16841-19-3
Structure of 16841-19-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 16841-19-3 ]

CAS No. :16841-19-3 MDL No. :MFCD00045414
Formula : C6H10O3 Boiling Point : -
Linear Structure Formula :C5H8(OH)COOH InChI Key :JJABOWZNFOCHMN-UHFFFAOYSA-N
M.W : 130.14 Pubchem ID :117177
Synonyms :

Calculated chemistry of [ 16841-19-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 31.81
TPSA : 57.53 Ų

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) : -6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.99
Log Po/w (XLOGP3) : 0.2
Log Po/w (WLOGP) : 0.38
Log Po/w (MLOGP) : 0.0
Log Po/w (SILICOS-IT) : 0.55
Consensus Log Po/w : 0.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.71
Solubility : 25.6 mg/ml ; 0.196 mol/l
Class : Very soluble
Log S (Ali) : -0.97
Solubility : 14.0 mg/ml ; 0.108 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.02
Solubility : 125.0 mg/ml ; 0.959 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 16841-19-3 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 16841-19-3 ]

* 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 [ 16841-19-3 ]
  • Downstream synthetic route of [ 16841-19-3 ]

[ 16841-19-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 16841-19-3 ]
  • [ 64-17-5 ]
  • [ 41248-23-1 ]
YieldReaction ConditionsOperation in experiment
95% at 20℃; for 72 h; To a solution of 1-hydroxycyclopentanecarboxylic acid (0.98 g, 7.5 mmol) in ethanol (3.8 ml) was added a cat amount of sulfuric acid. The reaction mixture was stuffed for 3 d at room temperature. The solvent was concentrated in vacuo. The residue was partitioned between ethyl acetate (75-ml) and brine (25-ml). The layers were separated. The aqueous layer wasextracted with one 75-ml portion of ethyl acetate. The combined organic layers were dried over anhydrous sodium sulfate and concentrated in vacuo to give the title compound (1.13 g, 95percent) as light brown oil. MS mle: 159 ([M+H]j
Reference: [1] Patent: WO2015/124541, 2015, A1, . Location in patent: Page/Page column 81
[2] Patent: CN106432163, 2017, A, . Location in patent: Paragraph 0053-0055
[3] Journal of the Chemical Society, 1934, p. 946,954
[4] Collection of Czechoslovak Chemical Communications, 1963, vol. 28, p. 2520 - 2523
[5] Chimia, 2003, vol. 57, # 11, p. 697 - 701
[6] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 17, p. 4837 - 4840
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