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[ CAS No. 15969-08-1 ] {[proInfo.proName]}

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Product Details of [ 15969-08-1 ]

CAS No. :15969-08-1 MDL No. :MFCD08693430
Formula : C7H7NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :WRXFJKBQZVRPHI-UHFFFAOYSA-N
M.W : 169.13 Pubchem ID :10942855
Synonyms :

Calculated chemistry of [ 15969-08-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.78
TPSA : 75.28 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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : 1.06
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : 0.05
Log Po/w (SILICOS-IT) : -0.8
Consensus Log Po/w : 0.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.79
Solubility : 2.72 mg/ml ; 0.0161 mol/l
Class : Very soluble
Log S (Ali) : -2.23
Solubility : 0.991 mg/ml ; 0.00586 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.32
Solubility : 8.0 mg/ml ; 0.0473 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 15969-08-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 15969-08-1 ]

* 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 [ 15969-08-1 ]
  • Downstream synthetic route of [ 15969-08-1 ]

[ 15969-08-1 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 90-05-1 ]
  • [ 15969-08-1 ]
Reference: [1] Chemische Berichte, 1906, vol. 39, p. 2725
[2] Journal of Medicinal Chemistry, 1986, vol. 29, # 4, p. 538 - 549
[3] Patent: US4965261, 1990, A,
[4] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 9, p. 2928 - 2932
[5] Patent: US2007/10670, 2007, A1, . Location in patent: Page/Page column 104
[6] Patent: US2008/64871, 2008, A1, . Location in patent: Page/Page column 67
  • 2
  • [ 90-05-1 ]
  • [ 20734-71-8 ]
  • [ 15969-08-1 ]
YieldReaction ConditionsOperation in experiment
29% With nitric acid In dichloromethane at -20 - 20℃; for 2 h; Fuming HNO3 (0.34 mL, 0.008 mmol) was carefully added to a mixture of 2-methoxyphenol (0.886 mL, 0.008 mmol) in anhydrous DCM (10 mL) at -20° C. After stirring for 2 h at RT, the mixture was concentrated under vacuum. Chromatography (10-30percent EtOAc/hexanes) provided 9A12 (400 mg, 29percent) and 2-methoxy-3-nitrophenol (400 mg, 29percent).
Reference: [1] Patent: US2007/93477, 2007, A1, . Location in patent: Page/Page column 27
  • 3
  • [ 90-05-1 ]
  • [ 3251-56-7 ]
  • [ 15969-08-1 ]
Reference: [1] Synthetic Communications, 2003, vol. 33, # 6, p. 961 - 966
[2] Tetrahedron, 1998, vol. 54, # 27, p. 7843 - 7848
[3] Tetrahedron, 1990, vol. 46, # 7, p. 2661 - 2674
[4] Monatshefte fuer Chemie, 1912, vol. 33, p. 706
[5] South African Journal of Chemistry, 2006, vol. 59, p. 93 - 96
  • 4
  • [ 110-71-4 ]
  • [ 60-29-7 ]
  • [ 90-05-1 ]
  • [ 15969-08-1 ]
Reference: [1] Patent: US2008/305169, 2008, A1,
  • 5
  • [ 90-05-1 ]
  • [ 3251-56-7 ]
  • [ 636-93-1 ]
  • [ 20734-71-8 ]
  • [ 15969-08-1 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1985, vol. 24, p. 1277 - 1279
  • 6
  • [ 90-05-1 ]
  • [ 3251-56-7 ]
  • [ 636-93-1 ]
  • [ 15969-08-1 ]
  • [ 107112-04-9 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1985, vol. 24, p. 1277 - 1279
  • 7
  • [ 90-05-1 ]
  • [ 3251-56-7 ]
  • [ 4097-63-6 ]
  • [ 15969-08-1 ]
Reference: [1] Synthetic Communications, 1999, vol. 29, # 7, p. 1201 - 1208
  • 8
  • [ 555-03-3 ]
  • [ 15969-08-1 ]
Reference: [1] Yakugaku Zasshi, 1956, vol. 76, p. 1051[2] Chem.Abstr., 1957, p. 3611
[3] Pr. Hoshi Coll. Pharm., 1957, # 6, p. 44[4] Chem.Abstr., 1958, p. 1171
  • 9
  • [ 116496-81-2 ]
  • [ 15969-08-1 ]
Reference: [1] Journal of the Chemical Society, 1926, p. 1319
  • 10
  • [ 64-19-7 ]
  • [ 90-05-1 ]
  • [ 15969-08-1 ]
Reference: [1] Chemische Berichte, 1906, vol. 39, p. 2725
  • 11
  • [ 116496-81-2 ]
  • [ 15969-08-1 ]
Reference: [1] Journal of the Chemical Society, 1926, p. 1319
  • 12
  • [ 91004-48-7 ]
  • [ 62-53-3 ]
  • [ 15969-08-1 ]
  • [ 15785-54-3 ]
Reference: [1] Monatshefte fuer Chemie, 1912, vol. 33, p. 389
  • 13
  • [ 7697-37-2 ]
  • [ 64-19-7 ]
  • [ 90-05-1 ]
  • [ 4097-63-6 ]
  • [ 15969-08-1 ]
Reference: [1] Chem. Zentralbl., 1898, vol. 69, # II, p. 1169
[2] Monatshefte fuer Chemie, 1912, vol. 33, p. 706
  • 14
  • [ 116496-81-2 ]
  • [ 15969-08-1 ]
  • [ 16554-45-3 ]
Reference: [1] Journal of the Chemical Society, 1926, p. 1319
  • 15
  • [ 60-29-7 ]
  • [ 7697-37-2 ]
  • [ 90-05-1 ]
  • [ 3251-56-7 ]
  • [ 4097-63-6 ]
  • [ 15969-08-1 ]
Reference: [1] Monatshefte fuer Chemie, 1912, vol. 33, p. 706
  • 16
  • [ 116496-81-2 ]
  • [ 15969-08-1 ]
  • [ 16554-45-3 ]
Reference: [1] Journal of the Chemical Society, 1926, p. 1319
  • 17
  • [ 91004-48-7 ]
  • [ 62-53-3 ]
  • [ 15969-08-1 ]
  • [ 15785-54-3 ]
Reference: [1] Monatshefte fuer Chemie, 1912, vol. 33, p. 389
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