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[ CAS No. 60463-12-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 60463-12-9
Chemical Structure| 60463-12-9
Chemical Structure| 60463-12-9
Structure of 60463-12-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 60463-12-9 ]

CAS No. :60463-12-9 MDL No. :MFCD00134308
Formula : C7H7NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :ODWVFIWBWJXDMT-UHFFFAOYSA-N
M.W : 169.14 Pubchem ID :108946
Synonyms :

Calculated chemistry of [ 60463-12-9 ]      Expand+

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 : 2.0
Molar Refractivity : 43.41
TPSA : 86.28 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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.88
Log Po/w (XLOGP3) : 1.23
Log Po/w (WLOGP) : 0.64
Log Po/w (MLOGP) : -0.22
Log Po/w (SILICOS-IT) : -0.95
Consensus Log Po/w : 0.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.9
Solubility : 2.12 mg/ml ; 0.0125 mol/l
Class : Very soluble
Log S (Ali) : -2.64
Solubility : 0.388 mg/ml ; 0.00229 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.03
Solubility : 15.9 mg/ml ; 0.094 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 60463-12-9 ]

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 [ 60463-12-9 ]

* 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 [ 60463-12-9 ]
  • Downstream synthetic route of [ 60463-12-9 ]

[ 60463-12-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 42454-06-8 ]
  • [ 60463-12-9 ]
YieldReaction ConditionsOperation in experiment
97% With sodium tetrahydroborate In methanol at 0 - 20℃; for 1 h; Sodium borohydrate (1.4 g, 37.84 mmol) was added to a solution of compound 110 (4.07 g, 24.35 mmol) in methanol (30 mL); during the addition, the reaction mixture was cooled by ice-water bath. The reaction mixture was stirred at room temperature for 1 h. The solvent was removed under reduced pressure and the residue was recrystallized in MeOH to give 4.0 g (23.62 mmol, 97percent) compound III.
Reference: [1] Angewandte Chemie - International Edition, 2006, vol. 45, # 17, p. 2753 - 2757
[2] Patent: US2007/213278, 2007, A1, . Location in patent: Page/Page column 29; Sheet 9
[3] Journal of Polymer Science, Part A: Polymer Chemistry, 2013, vol. 51, # 20, p. 4309 - 4316
[4] Journal of Organic Chemistry, 1998, vol. 63, # 8, p. 2434 - 2441
[5] Chemistry - A European Journal, 2015, vol. 21, # 5, p. 1873 - 1877
[6] Chemische Berichte, 1929, vol. 62, p. 1182[7] Chemische Berichte, 1933, vol. 66, p. 1761,1762
[8] Macromolecules, 2012, vol. 45, # 13, p. 5586 - 5595
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