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[ CAS No. 708-06-5 ] {[proInfo.proName]}

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Chemical Structure| 708-06-5
Chemical Structure| 708-06-5
Structure of 708-06-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 708-06-5 ]

CAS No. :708-06-5 MDL No. :MFCD00004005
Formula : C11H8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NTCCNERMXRIPTR-UHFFFAOYSA-N
M.W :172.18 Pubchem ID :12819
Synonyms :

Calculated chemistry of [ 708-06-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.36
TPSA : 37.3 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) : -4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 3.67
Log Po/w (WLOGP) : 2.36
Log Po/w (MLOGP) : 1.82
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.72
Solubility : 0.0326 mg/ml ; 0.000189 mol/l
Class : Soluble
Log S (Ali) : -4.14
Solubility : 0.0124 mg/ml ; 0.000072 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.44
Solubility : 0.0622 mg/ml ; 0.000361 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 708-06-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 708-06-5 ]

* 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 [ 708-06-5 ]
  • Downstream synthetic route of [ 708-06-5 ]

[ 708-06-5 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 1592-43-4 ]
  • [ 19155-24-9 ]
  • [ 20200-86-6 ]
  • [ 708-06-5 ]
Reference: [1] Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, 1994, vol. 246, p. 303 - 310
  • 2
  • [ 54-85-3 ]
  • [ 708-06-5 ]
  • [ 796-42-9 ]
YieldReaction ConditionsOperation in experiment
84% for 3 h; Reflux General procedure: H2La, H2Lb and H2Lc have been prepared by a general procedure: equimolar amounts of isonicotinohydrazide (4-pyridine carboxylic acid hydrazide) and the corresponding aldehyde, 5-bromo-2-hydroxybenzaldehyde, 2-hydroxynaphthaldehyde and 2,4-dihydroxybenzaldehyde respectively, were refluxed in ethanol for 3h and then cooled to ambient temperature. Crystals suitable for X-ray crystallography were obtained by slow evaporation of a dilute ethanolic solution of the compounds.
Reference: [1] European Journal of Inorganic Chemistry, 2017, vol. 2017, # 6, p. 999 - 1006
[2] Polyhedron, 2014, vol. 79, p. 88 - 96
[3] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2006, vol. 64, # 4, p. 853 - 858
[4] Medicinal Chemistry Research, 2014, vol. 23, # 1, p. 269 - 279
[5] Journal of the American Chemical Society, 1953, vol. 75, p. 5434
[6] Journal of the American Pharmaceutical Association (1912-1977), 1954, vol. 43, p. 513,514
[7] Journal of Chemical & Engineering Data, 1988, vol. 33, # 4, p. 538 - 540
  • 3
  • [ 708-06-5 ]
  • [ 947-65-9 ]
Reference: [1] Journal of the American Chemical Society, 1950, vol. 72, p. 5626,5630
  • 4
  • [ 708-06-5 ]
  • [ 2033-42-3 ]
Reference: [1] Chemische Berichte, 1923, vol. 56, p. 847
  • 5
  • [ 1105698-16-5 ]
  • [ 708-06-5 ]
  • [ 1105698-15-4 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 24, p. 10937 - 10947
  • 6
  • [ 6339-87-3 ]
  • [ 708-06-5 ]
  • [ 307543-71-1 ]
YieldReaction ConditionsOperation in experiment
57% With tetraethoxy orthosilicate In ethanol at 150℃; for 6 h; A 25 mL round bottom flask containing a mixture of A-106 (2.81 g, 13.5 mmol) and A30 107 (2.00 g, 12.3 mmol) was treated with tetraethyl orthosilicate (2.81 g, 13.5 mmol) and fittedwith a small distillation head and receiving flask. The reaction was heated to 150°C for 6 hours while ethanol was collected in the receiving flask. After cooling to room temperature, the solid formed in the reaction flask was filtered and washed with 100 ml of diethyl ether. Purification by recrystallization (from a 1:3 mixture of ethyl acetate:dichloromethane) afforded pure STF-083010 as green crystals (2.21 g, 57percent): ‘H NMR (400 MHz, CDC13) ö 12.65 (s, 1H), 9.99 (s,1H), 8.20 (d, J= 8.5 Hz, 1H), 8.00 (d, J= 9.1 Hz, 1H), 7.82 (d, J 4.5 Hz, 1H), 7.80 (d, J 8.8Hz, 1H), 7.72 (d, J= 5.0 Hz, 1H), 7.65 (t, J 7.7 Hz, 1H), 7.46 (t, J 7.5 Hz, 1H), 7.16 (d, J8.8 Hz, 1H), 7.15 (t, J 4.5 Hz, 1H)); ‘3C NMR (101 MHz, CDC13) ö 167.0, 165.9, 140.3, 139.4,134.3, 134.2, 133.5, 129.9, 129.7, 128.3, 128.1, 125.1, 119.9, 119.4 108.2; HRMS (ESI-TOF) m/z [M + H] calculated for C,5H,2N03S2 318.0259, found 318.0263.
Reference: [1] Patent: WO2014/176348, 2014, A1, . Location in patent: Page/Page column 51; 52
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