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[ CAS No. 62119-70-4 ] {[proInfo.proName]}

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Chemical Structure| 62119-70-4
Chemical Structure| 62119-70-4
Structure of 62119-70-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 62119-70-4 ]

CAS No. :62119-70-4 MDL No. :MFCD00052742
Formula : C10H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZYIXXVCNAOYWQA-UHFFFAOYSA-N
M.W :176.17 Pubchem ID :11105888
Synonyms :

Calculated chemistry of [ 62119-70-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.76
TPSA : 50.44 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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 2.32
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 1.11
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.296 mg/ml ; 0.00168 mol/l
Class : Soluble
Log S (Ali) : -3.02
Solubility : 0.169 mg/ml ; 0.00096 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.06
Solubility : 0.153 mg/ml ; 0.000867 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 62119-70-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 62119-70-4 ]

* 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 [ 62119-70-4 ]
  • Downstream synthetic route of [ 62119-70-4 ]

[ 62119-70-4 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 95-28-3 ]
  • [ 62119-70-4 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 4400,4403
[2] Patent: US5364880, 1994, A,
  • 2
  • [ 335060-44-1 ]
  • [ 62119-70-4 ]
Reference: [1] Patent: US6660727, 2003, B1, . Location in patent: Page column 11
  • 3
  • [ 335060-44-1 ]
  • [ 62119-70-4 ]
Reference: [1] Patent: US6362223, 2002, B1,
  • 4
  • [ 39581-61-8 ]
  • [ 62119-70-4 ]
Reference: [1] Patent: US6057357, 2000, A,
  • 5
  • [ 57119-39-8 ]
  • [ 62119-70-4 ]
Reference: [1] European Journal of Organic Chemistry, 2016, vol. 2016, # 13, p. 2268 - 2273
[2] Journal of the American Chemical Society, 1950, vol. 72, p. 3477
  • 6
  • [ 110-91-8 ]
  • [ 1646-26-0 ]
  • [ 62119-70-4 ]
Reference: [1] Patent: US4104396, 1978, A,
[2] Patent: US4129655, 1978, A,
  • 7
  • [ 496-41-3 ]
  • [ 62119-70-4 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 4400,4403
[2] Helvetica Chimica Acta, 1930, vol. 13, p. 1275,1280
[3] Helvetica Chimica Acta, 1930, vol. 13, p. 1275,1280
  • 8
  • [ 41717-28-6 ]
  • [ 62119-70-4 ]
Reference: [1] Helvetica Chimica Acta, 1930, vol. 13, p. 1275,1280
[2] Helvetica Chimica Acta, 1930, vol. 13, p. 1275,1280
[3] Journal of the American Chemical Society, 1950, vol. 72, p. 3477
  • 9
  • [ 55038-01-2 ]
  • [ 62119-70-4 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 4400,4403
  • 10
  • [ 438226-94-9 ]
  • [ 62119-70-4 ]
Reference: [1] Journal of the American Chemical Society, 1950, vol. 72, p. 3477
  • 11
  • [ 36754-60-6 ]
  • [ 62119-70-4 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 4400,4403
  • 12
  • [ 271-89-6 ]
  • [ 62119-70-4 ]
Reference: [1] European Journal of Organic Chemistry, 2016, vol. 2016, # 13, p. 2268 - 2273
  • 13
  • [ 82670-78-8 ]
  • [ 62119-70-4 ]
  • [ 4265-25-2 ]
Reference: [1] Synthetic Communications, 1982, vol. 12, # 6, p. 415 - 422
  • 14
  • [ 39685-86-4 ]
  • [ 62119-70-4 ]
Reference: [1] Helvetica Chimica Acta, 1930, vol. 13, p. 1275,1280
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