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[ CAS No. 69999-15-1 ] {[proInfo.proName]}

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Chemical Structure| 69999-15-1
Chemical Structure| 69999-15-1
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Product Details of [ 69999-15-1 ]

CAS No. :69999-15-1 MDL No. :MFCD11046443
Formula : C10H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :UDBVGKNTIBHHBA-UHFFFAOYSA-N
M.W : 194.18 Pubchem ID :23335821
Synonyms :

Calculated chemistry of [ 69999-15-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.49
TPSA : 66.76 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) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.15
Log Po/w (XLOGP3) : 0.84
Log Po/w (WLOGP) : 0.42
Log Po/w (MLOGP) : 0.43
Log Po/w (SILICOS-IT) : 1.38
Consensus Log Po/w : 0.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.76
Solubility : 3.39 mg/ml ; 0.0174 mol/l
Class : Very soluble
Log S (Ali) : -1.82
Solubility : 2.91 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.54
Solubility : 5.6 mg/ml ; 0.0288 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 69999-15-1 ]

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 [ 69999-15-1 ]

* 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 [ 69999-15-1 ]

[ 69999-15-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 71922-83-3 ]
  • [ 69999-15-1 ]
YieldReaction ConditionsOperation in experiment
65% With sodium nitrite In water; acetic acid EXAMPLE 3
α-Hydroxy(2,3-dihydro-5-benzofuranyl)acetic acid
α-Amino(2,3-dihydro-5-benzofuranyl)acetic acid (200 mg, 1.04 mmole) is dissolved in 250 mg (4.14 mmole) of glacial acetic acid and 145 mg (2.08 mmole) of sodium nitrite in about 5 ml of water is added dropwise.
An additional 1 ml of glacial acetic acid is added and the mixture is heated to 65° C. and held at 65° C. for 4 hours.
After cooling the reaction mixture is diluted with water and extracted with ethyl acetate for several hours.
The ethyl acetate is dried over magnesium sulfate, filtered and evaporated to give about 65percent of the title compound.
NMR(DMSO-D6)ppm(δ) 7.15(m,3); 5.18(d,1); 4.78(t,2) and 3.34(t,2).
65% With sodium nitrite In water; acetic acid EXAMPLE 4
α-Hydroxy(2,3-dihydro-5-benzofuranyl)acetic acid
α-Amino(2,3-dihydro-5-benzofuranyl)acetic acid (200 mg, 1.04 mmole) is dissolved in 250 mg (4.14 mmole) of glacial acetic acid and 145 mg (2.08 mmole) of sodium nitrite in about 5 ml of water is added dropwise.
An additional 1 ml of glacial acetic acid is added and the mixture is heated to 65° C. and held at 65° C. for 4 hours.
After cooling the reaction mixture is diluted with water and extracted with ethyl acetate for several hours.
The ethyl acetate is dried over magnesium sulfate, filtered and evaporated to give a 65percent yield of the title compound. NMR(DMSO-D6)ppm(δ)7.15(m,3); 5.18(d,1); 4.78(t,2) and 3.34(t,2).
Reference: [1] Patent: US4138397, 1979, A,
[2] Patent: US4229575, 1980, A,
[3] Journal of Medicinal Chemistry, 1980, vol. 23, # 4, p. 405 - 412
  • 2
  • [ 496-16-2 ]
  • [ 69999-15-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1980, vol. 23, # 4, p. 405 - 412
  • 3
  • [ 79002-44-1 ]
  • [ 69999-15-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1980, vol. 23, # 4, p. 405 - 412
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