Home Cart 0 Sign in  

[ CAS No. 316-46-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 316-46-1
Chemical Structure| 316-46-1
Structure of 316-46-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 316-46-1 ]

Related Doc. of [ 316-46-1 ]

Alternatived Products of [ 316-46-1 ]

Product Details of [ 316-46-1 ]

CAS No. :316-46-1 MDL No. :MFCD00036832
Formula : C9H11FN2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :FHIDNBAQOFJWCA-UAKXSSHOSA-N
M.W : 262.19 Pubchem ID :9427
Synonyms :

Calculated chemistry of [ 316-46-1 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 2
Num. H-bond acceptors : 7.0
Num. H-bond donors : 4.0
Molar Refractivity : 54.23
TPSA : 124.78 Ų

Pharmacokinetics

GI absorption : Low
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) : -9.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.45
Log Po/w (XLOGP3) : -2.39
Log Po/w (WLOGP) : -2.62
Log Po/w (MLOGP) : -1.82
Log Po/w (SILICOS-IT) : -0.95
Consensus Log Po/w : -1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.07
Solubility : 221.0 mg/ml ; 0.842 mol/l
Class : Very soluble
Log S (Ali) : 0.31
Solubility : 534.0 mg/ml ; 2.03 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.47
Solubility : 770.0 mg/ml ; 2.94 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.89

Safety of [ 316-46-1 ]

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 [ 316-46-1 ]

* 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 [ 316-46-1 ]
  • Downstream synthetic route of [ 316-46-1 ]

[ 316-46-1 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 55474-11-8 ]
  • [ 316-46-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 24, p. 7184 - 7193
  • 2
  • [ 58-96-8 ]
  • [ 316-46-1 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1983, # 10, p. 563 - 564
[2] Tetrahedron, 1990, vol. 46, # 8, p. 3093 - 3100
[3] Journal of Fluorine Chemistry, 1983, vol. 23, p. 487
[4] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 2547 - 2554
[5] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 2547 - 2554
[6] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 2547 - 2554
[7] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 2547 - 2554
[8] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 2547 - 2554
[9] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 2547 - 2554
  • 3
  • [ 65-46-3 ]
  • [ 316-46-1 ]
Reference: [1] Patent: US4122251, 1978, A,
  • 4
  • [ 3871-66-7 ]
  • [ 316-46-1 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 16, p. 3910 - 3917
  • 5
  • [ 2560-60-3 ]
  • [ 316-46-1 ]
Reference: [1] Patent: US2885396, 1957, ,
[2] Collection of Czechoslovak Chemical Communications, 1980, vol. 45, # 11, p. 3217 - 3230
[3] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 17, p. 5764 - 5773
  • 6
  • [ 51-21-8 ]
  • [ 1463-10-1 ]
  • [ 316-46-1 ]
  • [ 65-71-4 ]
Reference: [1] Chemistry Letters, 2006, vol. 35, # 2, p. 232 - 233
  • 7
  • [ 55726-00-6 ]
  • [ 316-46-1 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 16, p. 3910 - 3917
[2] Chemistry - A European Journal, 2017, vol. 23, # 16, p. 3910 - 3917
  • 8
  • [ 41028-66-4 ]
  • [ 316-46-1 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 16, p. 3910 - 3917
[2] Chemistry - A European Journal, 2017, vol. 23, # 16, p. 3910 - 3917
  • 9
  • [ 119003-30-4 ]
  • [ 316-46-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 2547 - 2554
  • 10
  • [ 119003-30-4 ]
  • [ 316-46-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 2547 - 2554
  • 11
  • [ 13035-61-5 ]
  • [ 316-46-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 24, p. 7184 - 7193
  • 12
  • [ 58-96-8 ]
  • [ 316-46-1 ]
  • [ 119068-03-0 ]
  • [ 119003-30-4 ]
  • [ 119003-30-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 2547 - 2554
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 2547 - 2554
  • 13
  • [ 464169-57-1 ]
  • [ 316-46-1 ]
  • [ 796-66-7 ]
Reference: [1] Journal of Organic Chemistry, 2008, vol. 73, # 11, p. 4123 - 4130
  • 14
  • [ 58-96-8 ]
  • [ 316-46-1 ]
  • [ 119068-04-1 ]
  • [ 119003-30-4 ]
  • [ 119003-30-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 2547 - 2554
  • 15
  • [ 5991-01-5 ]
  • [ 316-46-1 ]
Reference: [1] Patent: US2885396, 1957, ,
  • 16
  • [ 78948-09-1 ]
  • [ 58-96-8 ]
  • [ 316-46-1 ]
  • [ 119068-03-0 ]
  • [ 119003-30-4 ]
  • [ 119003-30-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 2547 - 2554
  • 17
  • [ 316-46-1 ]
  • [ 2341-22-2 ]
Reference: [1] Journal of the American Chemical Society, 2000, vol. 122, # 42, p. 10259 - 10267
  • 18
  • [ 55474-11-8 ]
  • [ 316-46-1 ]
  • [ 2341-22-2 ]
Reference: [1] Chemistry of Heterocyclic Compounds, 1982, vol. 18, # 5, p. 533 - 536
Same Skeleton Products
Historical Records