Home Cart 0 Sign in  

[ CAS No. 76823-03-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 76823-03-5
Chemical Structure| 76823-03-5
Structure of 76823-03-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 76823-03-5 ]

Related Doc. of [ 76823-03-5 ]

Alternatived Products of [ 76823-03-5 ]

Product Details of [ 76823-03-5 ]

CAS No. :76823-03-5 MDL No. :MFCD00036874
Formula : C21H12O7 Boiling Point : -
Linear Structure Formula :- InChI Key :NJYVEMPWNAYQQN-UHFFFAOYSA-N
M.W : 376.32 Pubchem ID :123755
Synonyms :
5-Carboxyfluorescein

Calculated chemistry of [ 76823-03-5 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.05
Num. rotatable bonds : 1
Num. H-bond acceptors : 7.0
Num. H-bond donors : 3.0
Molar Refractivity : 95.7
TPSA : 113.29 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 2.95
Log Po/w (WLOGP) : 3.26
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 2.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.44
Solubility : 0.0136 mg/ml ; 0.0000362 mol/l
Class : Moderately soluble
Log S (Ali) : -4.99
Solubility : 0.00384 mg/ml ; 0.0000102 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.5
Solubility : 0.00119 mg/ml ; 0.00000317 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.05

Safety of [ 76823-03-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 76823-03-5 ]

* 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 [ 76823-03-5 ]
  • Downstream synthetic route of [ 76823-03-5 ]

[ 76823-03-5 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 108-46-3 ]
  • [ 552-30-7 ]
  • [ 3301-79-9 ]
  • [ 76823-03-5 ]
Reference: [1] Russian Journal of General Chemistry, 1995, vol. 65, # 3.2, p. 454 - 456[2] Zhurnal Obshchei Khimii, 1995, vol. 65, # 3, p. 511 - 513
[3] Organic Letters, 2009, vol. 11, # 12, p. 2499 - 2502
[4] Angewandte Chemie - International Edition, 2012, vol. 51, # 37, p. 9441 - 9447[5] Angew. Chem., 2012, vol. 124, # 37, p. 9577 - 9783,7
[6] Chemical Communications, 2014, vol. 50, # 84, p. 12761 - 12764
  • 2
  • [ 100-44-7 ]
  • [ 108-46-3 ]
  • [ 552-30-7 ]
  • [ 3301-79-9 ]
  • [ 76823-03-5 ]
Reference: [1] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2016, vol. 169, p. 66 - 71
  • 3
  • [ 108-46-3 ]
  • [ 552-30-7 ]
  • [ 3301-79-9 ]
  • [ 76823-03-5 ]
Reference: [1] Russian Journal of General Chemistry, 1995, vol. 65, # 3.2, p. 454 - 456[2] Zhurnal Obshchei Khimii, 1995, vol. 65, # 3, p. 511 - 513
[3] Organic Letters, 2009, vol. 11, # 12, p. 2499 - 2502
[4] Angewandte Chemie - International Edition, 2012, vol. 51, # 37, p. 9441 - 9447[5] Angew. Chem., 2012, vol. 124, # 37, p. 9577 - 9783,7
[6] Chemical Communications, 2014, vol. 50, # 84, p. 12761 - 12764
  • 4
  • [ 108-46-3 ]
  • [ 552-30-7 ]
  • [ 76823-03-5 ]
Reference: [1] Chemical communications (Cambridge, England), 2003, # 23, p. 2870 - 2871
[2] Patent: US2017/292957, 2017, A1, . Location in patent: Paragraph 0412
[3] Patent: WO2017/197014, 2017, A2, . Location in patent: Page/Page column 129
  • 5
  • [ 79955-27-4 ]
  • [ 76823-03-5 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 47, p. 17659 - 17662
  • 6
  • [ 100-44-7 ]
  • [ 108-46-3 ]
  • [ 552-30-7 ]
  • [ 3301-79-9 ]
  • [ 76823-03-5 ]
Reference: [1] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2016, vol. 169, p. 66 - 71
Same Skeleton Products
Historical Records