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[ CAS No. 38183-03-8 ] {[proInfo.proName]}

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Chemical Structure| 38183-03-8
Chemical Structure| 38183-03-8
Structure of 38183-03-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 38183-03-8 ]

CAS No. :38183-03-8 MDL No. :MFCD00006836
Formula : C15H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :COCYGNDCWFKTMF-UHFFFAOYSA-N
M.W : 254.24 Pubchem ID :1880
Synonyms :
7,8-DHF

Calculated chemistry of [ 38183-03-8 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 71.97
TPSA : 70.67 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 3.26
Log Po/w (WLOGP) : 2.87
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 3.02
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.03
Solubility : 0.0239 mg/ml ; 0.0000939 mol/l
Class : Moderately soluble
Log S (Ali) : -4.42
Solubility : 0.00971 mg/ml ; 0.0000382 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.98
Solubility : 0.00264 mg/ml ; 0.0000104 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.02

Safety of [ 38183-03-8 ]

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

Application In Synthesis of [ 38183-03-8 ]

* 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 [ 38183-03-8 ]
  • Downstream synthetic route of [ 38183-03-8 ]

[ 38183-03-8 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 500866-00-2 ]
  • [ 38183-03-8 ]
YieldReaction ConditionsOperation in experiment
83% With palladium 10% on activated carbon; hydrogen In tetrahydrofuran; methanol at 20℃; for 3 h; General procedure: To a solution of compound 10a (4.3 g, 10.0 mmol) or 10b (5.4 g, 10.0 mmol) in THF/CH3OH (40.0 mL/40.0 mL) was added 10percent Pd/C (0.5 g). The reaction mixture was stirred under an atmosphere of hydrogen overnight. The reaction mixture was filtered and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent, PE/EtOAc = 6:1) to afford 11a or 11b.
Reference: [1] European Journal of Medicinal Chemistry, 2012, vol. 51, p. 110 - 123
  • 2
  • [ 110865-10-6 ]
  • [ 38183-03-8 ]
Reference: [1] Tetrahedron Letters, 1986, vol. 27, # 45, p. 5503 - 5504
[2] Journal of Molecular Structure, 2011, vol. 1001, # 1-3, p. 152 - 161
  • 3
  • [ 6665-86-7 ]
  • [ 38183-03-8 ]
Reference: [1] Tetrahedron, 2010, vol. 66, # 32, p. 6047 - 6053
[2] Proceedings - Indian Academy of Sciences, Section A, 1948, # 27, p. 37,42
[3] Journal of the Indian Chemical Society, 1959, vol. 36, p. 841,842
  • 4
  • [ 131944-43-9 ]
  • [ 38183-03-8 ]
Reference: [1] Tetrahedron Letters, 1990, vol. 31, # 45, p. 6497 - 6500
  • 5
  • [ 528-21-2 ]
  • [ 38183-03-8 ]
Reference: [1] Tetrahedron Letters, 1990, vol. 31, # 45, p. 6497 - 6500
[2] Journal of Molecular Structure, 2011, vol. 1001, # 1-3, p. 152 - 161
[3] European Journal of Medicinal Chemistry, 2012, vol. 51, p. 110 - 123
  • 6
  • [ 5396-18-9 ]
  • [ 38183-03-8 ]
Reference: [1] RSC Advances, 2016, vol. 6, # 69, p. 64544 - 64556
  • 7
  • [ 65548-54-1 ]
  • [ 38183-03-8 ]
Reference: [1] RSC Advances, 2016, vol. 6, # 69, p. 64544 - 64556
  • 8
  • [ 169788-03-8 ]
  • [ 38183-03-8 ]
Reference: [1] RSC Advances, 2016, vol. 6, # 69, p. 64544 - 64556
  • 9
  • [ 528-21-2 ]
  • [ 98-88-4 ]
  • [ 38183-03-8 ]
Reference: [1] Bioorganic Chemistry, 2014, vol. 57, p. 142 - 147
[2] Helvetica Chimica Acta, 2016, vol. 99, # 7, p. 547 - 557
  • 10
  • [ 93827-33-9 ]
  • [ 38183-03-8 ]
Reference: [1] European Journal of Medicinal Chemistry, 2012, vol. 51, p. 110 - 123
  • 11
  • [ 50439-63-9 ]
  • [ 38183-03-8 ]
Reference: [1] European Journal of Medicinal Chemistry, 2012, vol. 51, p. 110 - 123
  • 12
  • [ 2652-27-9 ]
  • [ 38183-03-8 ]
Reference: [1] European Journal of Medicinal Chemistry, 2012, vol. 51, p. 110 - 123
  • 13
  • [ 87-66-1 ]
  • [ 38183-03-8 ]
Reference: [1] Monatshefte fuer Chemie, 1936, vol. 69, p. 284,291
  • 14
  • [ 42345-27-7 ]
  • [ 38183-03-8 ]
Reference: [1] Journal of the Indian Chemical Society, 1959, vol. 36, p. 841,842
  • 15
  • [ 856084-77-0 ]
  • [ 38183-03-8 ]
Reference: [1] Journal of the Chemical Society, 1933, p. 1381,1387
  • 16
  • [ 72994-98-0 ]
  • [ 38183-03-8 ]
Reference: [1] Journal of the Indian Chemical Society, 1959, vol. 36, p. 841,842
  • 17
  • [ 94-02-0 ]
  • [ 87-66-1 ]
  • [ 38183-03-8 ]
Reference: [1] J. Maharaja Sayajirao Univ. Baroda, 1955, vol. 4, # 2, p. 1,3, 5
  • 18
  • [ 856084-77-0 ]
  • [ 127-09-3 ]
  • [ 64-19-7 ]
  • [ 38183-03-8 ]
Reference: [1] Journal of the Chemical Society, 1933, p. 1381,1387
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