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[ CAS No. 91-64-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 91-64-5
Chemical Structure| 91-64-5
Structure of 91-64-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 91-64-5 ]

CAS No. :91-64-5 MDL No. :MFCD00006850
Formula : C9H6O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
M.W : 146.14 Pubchem ID :323
Synonyms :

Calculated chemistry of [ 91-64-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.48
TPSA : 30.21 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) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 1.65
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 0.742 mg/ml ; 0.00508 mol/l
Class : Soluble
Log S (Ali) : -1.63
Solubility : 3.44 mg/ml ; 0.0235 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.59
Solubility : 0.0377 mg/ml ; 0.000258 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.74

Safety of [ 91-64-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P270-P264-P301+P310+P330-P405 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 91-64-5 ]

* 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 [ 91-64-5 ]
  • Downstream synthetic route of [ 91-64-5 ]

[ 91-64-5 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 91-64-5 ]
  • [ 4430-31-3 ]
  • [ 63714-95-4 ]
Reference: [1] Chinese Journal of Catalysis, 2015, vol. 36, # 7, p. 957 - 960
  • 2
  • [ 91-64-5 ]
  • [ 4430-31-3 ]
  • [ 701-97-3 ]
  • [ 63714-95-4 ]
  • [ 501-52-0 ]
Reference: [1] Chinese Journal of Catalysis, 2015, vol. 36, # 7, p. 957 - 960
  • 3
  • [ 91-64-5 ]
  • [ 4430-31-3 ]
  • [ 701-97-3 ]
  • [ 20349-89-7 ]
  • [ 63714-95-4 ]
  • [ 119-84-6 ]
  • [ 501-52-0 ]
Reference: [1] Chinese Journal of Catalysis, 2015, vol. 36, # 7, p. 957 - 960
  • 4
  • [ 91-64-5 ]
  • [ 4430-31-3 ]
Reference: [1] Yakugaku Zasshi, 1954, vol. 74, p. 895,896[2] Chem.Abstr., 1955, p. 10 941
[3] Journal of the American Chemical Society, 1940, vol. 62, p. 283,284
  • 5
  • [ 91-64-5 ]
  • [ 55745-97-6 ]
Reference: [1] Journal of the Indian Chemical Society, 1959, vol. 36, p. 76,80
  • 6
  • [ 91-64-5 ]
  • [ 2725-81-7 ]
YieldReaction ConditionsOperation in experiment
86% at -10 - -5℃; for 1 h; The procedure was adopted from ref.1 (Roy et al. 2011) Three-neck flask (250 mL) fitted with a condenser, thermometer and dropping funnel was charged with coumarin (1) (10 g, 68.5 mmol) and 50 mL of concentrated sulfuric acid (0.935 mol). After cooling the solution at -10 °C, the mixture of concentrated sulfuric acid (15 mL, 0.28 mol) and fuming nitric acid (5 mL, 0.12 mol)) was added dropwise during 1 h (temperature kept bellow -5 °C). Consequently, the mixture was poured on ice, the precipitate was filtered off a recrystallized from acetic acid. Yield: 11.26 g (86 percent) of white solid. Mp 191–192.5 °C (ref.2 reports 188 – 190 °C). Proton and carbon NMR data are in accordance with ref.3 1H NMR (400.13 MHz, CDCl3): δ = 6.60 (d, J = 9.5 Hz, 1H); 7.48 (d, J = 9.0 Hz, 1H); 7.83 (d, J = 9.5 Hz, 1H); 8.42 (dd, J = 9.0 Hz; 2.5 Hz, 1H); 8.46 (d, J = 2.5 Hz, 1H) ppm.13C NMR (100.62 MHz, CDCl3): δ = 118.1; 118.8; 118.8; 123.7; 126.6; 142.2; 144.0; 157.5; 158.8 ppm.
Reference: [1] European Journal of Medicinal Chemistry, 2011, vol. 46, # 12, p. 5894 - 5901
[2] Synthetic Communications, 2001, vol. 31, # 2, p. 301 - 309
[3] Molecular Pharmacology, 1995, vol. 48, # 6, p. 1063 - 1067
[4] Polyhedron, 2011, vol. 30, # 6, p. 913 - 922
[5] Journal of Inorganic Biochemistry, 2011, vol. 105, # 4, p. 577 - 588
[6] Spectroscopy Letters, 2012, vol. 45, # 3, p. 225 - 235
[7] Chemistry - A European Journal, 2014, vol. 20, # 22, p. 6608 - 6612
[8] Journal of Organometallic Chemistry, 2016, vol. 802, p. 60 - 71
[9] Patent: US5219734, 1993, A,
[10] Journal of the Indian Chemical Society, 2005, vol. 82, # 3, p. 258 - 261
[11] Journal of the Chemical Society, 1904, vol. 85, p. 1233
[12] Journal of the Chemical Society, 1910, vol. 97, p. 2106
[13] Journal of the Indian Chemical Society, 1927, vol. 4, p. 197[14] Chem. Zentralbl., 1927, vol. 98, # II, p. 1701
[15] Justus Liebigs Annalen der Chemie, 1846, vol. 59, p. 189
[16] Annales de Chimie (Cachan, France), 1842, vol. <3> 6, p. 345[17] Justus Liebigs Annalen der Chemie, 1843, vol. 45, p. 334
[18] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 10, p. 5377 - 5388
[19] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 20, p. 6087 - 6097
[20] Bioorganic Chemistry, 2014, vol. 52, p. 31 - 43
[21] Journal of Photochemistry and Photobiology A: Chemistry, 2015, vol. 303-304, p. 67 - 79
[22] Applied Organometallic Chemistry, 2016, vol. 30, # 5, p. 323 - 334
  • 7
  • [ 91-64-5 ]
  • [ 58981-95-6 ]
  • [ 2725-81-7 ]
Reference: [1] Journal of the Indian Chemical Society, 2005, vol. 82, # 3, p. 258 - 261
[2] Journal of the Indian Chemical Society, 1927, vol. 4, p. 197[3] Chem. Zentralbl., 1927, vol. 98, # II, p. 1701
  • 8
  • [ 7697-37-2 ]
  • [ 91-64-5 ]
  • [ 2725-81-7 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1846, vol. 59, p. 189
[2] Annales de Chimie (Cachan, France), 1842, vol. <3> 6, p. 345[3] Justus Liebigs Annalen der Chemie, 1843, vol. 45, p. 334
  • 9
  • [ 7664-93-9 ]
  • [ 7697-37-2 ]
  • [ 91-64-5 ]
  • [ 64-19-7 ]
  • [ 2725-81-7 ]
Reference: [1] Journal of the Chemical Society, 1904, vol. 85, p. 1233
  • 10
  • [ 91-64-5 ]
  • [ 19063-55-9 ]
  • [ 33491-30-4 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2014, vol. 51, # 6, p. 1679 - 1688
  • 11
  • [ 1829-34-1 ]
  • [ 1099-45-2 ]
  • [ 91-64-5 ]
  • [ 33491-30-4 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1994, vol. 42, # 10, p. 2170 - 2173
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