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[ CAS No. 569-92-6 ] {[proInfo.proName]}

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Chemical Structure| 569-92-6
Chemical Structure| 569-92-6
Structure of 569-92-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 569-92-6 ]

CAS No. :569-92-6 MDL No. :MFCD03419285
Formula : C16H12O6 Boiling Point : -
Linear Structure Formula :- InChI Key :MQSZRBPYXNEFHF-UHFFFAOYSA-N
M.W : 300.26 Pubchem ID :5320946
Synonyms :
C.I. 75650;Kaempferol 7-O-methyl ether;C.I. 75650, Kaempferol 7-O-methyl ether

Calculated chemistry of [ 569-92-6 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.06
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 80.48
TPSA : 100.13 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 2.22
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 0.22
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 1.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.51
Solubility : 0.0936 mg/ml ; 0.000312 mol/l
Class : Soluble
Log S (Ali) : -3.96
Solubility : 0.0331 mg/ml ; 0.00011 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.52
Solubility : 0.00907 mg/ml ; 0.0000302 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.21

Safety of [ 569-92-6 ]

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 [ 569-92-6 ]

* 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 [ 569-92-6 ]
  • Downstream synthetic route of [ 569-92-6 ]

[ 569-92-6 ] Synthesis Path-Upstream   1~19

  • 1
  • [ 13323-01-8 ]
  • [ 569-92-6 ]
YieldReaction ConditionsOperation in experiment
97%
Stage #1: With ammonia In methanol at 20℃; for 3 h;
Stage #2: With hydrogenchloride In methanol at 20℃; for 12 h;
Thesolution of compound 3 (150 mg, 0.35 mmol) in 7.0 M methaniloc ammonia(2 mL) was stirred at room temperature for 3 h. The solution was diluted withMeOH (4 mL) and neutralized cautiously with 0.5 M HCl (aq)and then left at roomtemperature for 12 h. The abundant resulting precipitate was recovered byfiltration, washed with water and dried over P2O5 under vacuum to give 4 (102 mg, 97percent) asyellow powder, mp:172-173C. IR (cm-1): 3481, 3274, 2926, 2854, 1609, 1587, 1503,1415, 1355, 1231, 1164. H NMR (400 MHz, DMSO-d6):δ = 12.47 (s, 1H, OH-5), 10.14 (s, 1H, OH-4′), 9.51 (s, 1H, OH-3), 8.08 (d, J= 8.8 Hz, 2H, H-2′,6′), 6.93 (d, J = 8.8 Hz, 2H, H-3′,5′), 6.75 (d, J= 2.0 Hz, 1H, H-8), 6.35 (d, J = 2.0 Hz, 1H, H-6), 3.86 (s, 3H, OCH3-7).13CNMR (150 MHz, DMSO-d6): δ = 176.04 (C-4), 164.91 (C-7), 160.38 (C-5),159.32 (C-4′), 156.11 (C-9), 147.28 (C-2), 135.96 (C-3), 129.58 (C-2′,6′),121.58 (C-1′), 115.46 (C-3′,5′), 104.04 (C-10), 97.46 (C-6), 92.03 (C-8), 56.02(OCH3-7).ESI-HRMS: 299.0568 [M−H]−(calcd.for C16H11O6:299.0561).
Reference: [1] Beilstein Journal of Organic Chemistry, 2015, vol. 11, p. 288 - 293
  • 2
  • [ 16274-11-6 ]
  • [ 569-92-6 ]
Reference: [1] Beilstein Journal of Organic Chemistry, 2015, vol. 11, p. 288 - 293
  • 3
  • [ 520-18-3 ]
  • [ 569-92-6 ]
Reference: [1] Beilstein Journal of Organic Chemistry, 2015, vol. 11, p. 288 - 293
  • 4
  • [ 77316-40-6 ]
  • [ 569-92-6 ]
Reference: [1] Journal of the Chemical Society, 1955, p. 170,173
  • 5
  • [ 1391144-83-4 ]
  • [ 59-23-4 ]
  • [ 569-92-6 ]
Reference: [1] Journal of Natural Products, 2012, vol. 75, # 7, p. 1359 - 1364
  • 6
  • [ 1391144-80-1 ]
  • [ 3615-41-6 ]
  • [ 59-23-4 ]
  • [ 569-92-6 ]
Reference: [1] Journal of Natural Products, 2012, vol. 75, # 7, p. 1359 - 1364
  • 7
  • [ 1391144-81-2 ]
  • [ 3615-41-6 ]
  • [ 59-23-4 ]
  • [ 569-92-6 ]
Reference: [1] Journal of Natural Products, 2012, vol. 75, # 7, p. 1359 - 1364
  • 8
  • [ 1391144-82-3 ]
  • [ 3615-41-6 ]
  • [ 59-23-4 ]
  • [ 569-92-6 ]
Reference: [1] Journal of Natural Products, 2012, vol. 75, # 7, p. 1359 - 1364
  • 9
  • [ 1391144-84-5 ]
  • [ 50-99-7 ]
  • [ 59-23-4 ]
  • [ 569-92-6 ]
Reference: [1] Journal of Natural Products, 2012, vol. 75, # 7, p. 1359 - 1364
  • 10
  • [ 1391144-85-6 ]
  • [ 3615-41-6 ]
  • [ 59-23-4 ]
  • [ 569-92-6 ]
Reference: [1] Journal of Natural Products, 2012, vol. 75, # 7, p. 1359 - 1364
  • 11
  • [ 1391144-89-0 ]
  • [ 3615-41-6 ]
  • [ 59-23-4 ]
  • [ 569-92-6 ]
Reference: [1] Journal of Natural Products, 2012, vol. 75, # 7, p. 1359 - 1364
  • 12
  • [ 57525-01-6 ]
  • [ 569-92-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1988, vol. 36, # 3, p. 1180 - 1184
  • 13
  • [ 59259-80-2 ]
  • [ 569-92-6 ]
Reference: [1] Journal of the Chemical Society, 1947, p. 122
  • 14
  • [ 17874-42-9 ]
  • [ 569-92-6 ]
Reference: [1] Journal of the Chemical Society, 1947, p. 122
  • 15
  • [ 58860-84-7 ]
  • [ 569-92-6 ]
Reference: [1] Journal of the Chemical Society, 1947, p. 122
  • 16
  • [ 205652-96-6 ]
  • [ 569-92-6 ]
Reference: [1] Journal of the Chemical Society, 1947, p. 122
  • 17
  • [ 26207-83-0 ]
  • [ 569-92-6 ]
Reference: [1] Journal of the Chemical Society, 1955, p. 170,173
  • 18
  • [ 77-78-1 ]
  • [ 480-20-6 ]
  • [ 569-92-6 ]
Reference: [1] Austral. J. scient. Res., 1952, vol. <A> 5, p. 379,383
  • 19
  • [ 37971-69-0 ]
  • [ 569-92-6 ]
Reference: [1] Chemistry of Natural Compounds, 1981, vol. 17, # 3, p. 225 - 230[2] Khimiya Prirodnykh Soedinenii, 1981, vol. 17, # 3, p. 298 - 303
[3] Chemistry of Natural Compounds, 1981, vol. 17, # 3, p. 225 - 230[4] Khimiya Prirodnykh Soedinenii, 1981, vol. 17, # 3, p. 298 - 303
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