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[ CAS No. 525-03-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 525-03-1
Chemical Structure| 525-03-1
Structure of 525-03-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 525-03-1 ]

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Product Details of [ 525-03-1 ]

CAS No. :525-03-1 MDL No. :MFCD00871339
Formula : C13H11N Boiling Point : -
Linear Structure Formula :- InChI Key :OUGMRQJTULXVDC-UHFFFAOYSA-N
M.W : 181.23 Pubchem ID :10671
Synonyms :

Calculated chemistry of [ 525-03-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.6
TPSA : 26.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 2.39
Log Po/w (MLOGP) : 2.68
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 2.44

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.194 mg/ml ; 0.00107 mol/l
Class : Soluble
Log S (Ali) : -2.36
Solubility : 0.791 mg/ml ; 0.00437 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.6
Solubility : 0.00459 mg/ml ; 0.0000254 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 525-03-1 ]

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 [ 525-03-1 ]

* 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.

  • Downstream synthetic route of [ 525-03-1 ]

[ 525-03-1 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 2157-52-0 ]
  • [ 525-03-1 ]
YieldReaction ConditionsOperation in experiment
With acetic acid; zinc; In water; at 110℃; for 1h; To a 110 C stirred solution of 9H-fluoren-9-one oxime (26a, 3.0 g) in 50 mL of glacial acetic acid (47.5 mL) and water (2.5 ml) was added zinc dust (6.0 g) in small portions. After 1 h, the solution was filtered, concentrated. The residue was treated with 5 N HCl (60 mL), and then the mixture was allowed to cool to 0 C. After 10 h of stirring, the mixture was filtered, to give 9-fluorenone-oxime hydrochloride, which was basified with ammonia, the amine being finally crystallized from light petroleum as white solid: mp 60-61 C (lit.4 61-63C); 1H-NMR (400 MHz, CDCl3) δ: 4.91 (s, 1H), 7.32 (t, 2H), 7.45 (t, 2H), 7.71 (d, 2H), 7.79 (d, 2H); EI-MS m/z 180.1 (M+, 100%).
  • 5
  • [ 525-03-1 ]
  • [ 100-52-7 ]
  • [ 81532-35-6 ]
YieldReaction ConditionsOperation in experiment
In dichloromethane; at 20℃; for 0.5h;Molecular sieve; The 9H-fluorene-9-amine (English name:9H-fluoren-9-amine, 1 mmol), benzaldehyde (1 mmol) and molecular sieves (0.3 g) were stirred in dichloromethane (5 ml) at room temperature for half an hour, then filtered and the solvent removed to give the substrate - 1.1-1.
  • 8
  • [ 930-88-1 ]
  • [ 525-03-1 ]
  • [ 222851-56-1 ]
  • [ 109574-57-4 ]
  • 9
  • [ 356-42-3 ]
  • [ 525-03-1 ]
  • N-(9H-Fluoren-9-yl)-2,2,3,3,3-pentafluoro-propionamide [ No CAS ]
  • 10
  • [ 525-03-1 ]
  • [ 4635-59-0 ]
  • [ 132019-53-5 ]
  • 11
  • [ 525-03-1 ]
  • [ 103335-55-3 ]
  • N-(9-fluorenyl)-3-oxo-4-aza-5α-androstane-17β-carboxamide [ No CAS ]
  • 12
  • [ 525-03-1 ]
  • [ 142777-65-9 ]
  • N-[2,6-bis(1-methylethyl)phenyl]-N'-[(9H-fluoren-9-ylamino)sulfonyl]-urea [ No CAS ]
  • 13
  • [ 525-03-1 ]
  • tert-butyl (3R)-([(1S)-1-carboxy-(2,2-dimethyl)propyl]amino}carbonyl)-6-phenylhexanoate [ No CAS ]
  • tert-butyl (3R)-([(1R)-2,2-dimethyl-1-([9-fluorenyl]amino}carbonyl)propyl]amino}carbonyl)-6-phenylhexanoate [ No CAS ]
  • tert-butyl (3R)-([(1S)-2,2-dimethyl-1-([9-fluorenyl]amino}carbonyl)propyl]amino}carbonyl)-6-phenylhexanoate [ No CAS ]
  • 14
  • [ 525-03-1 ]
  • [ 104164-02-5 ]
  • Acetic acid (6R,7S)-2-(9H-fluoren-9-ylcarbamoyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-aza-bicyclo[4.2.0]oct-2-en-3-ylmethyl ester [ No CAS ]
  • 15
  • [ 463-71-8 ]
  • [ 525-03-1 ]
  • [ 13733-03-4 ]
  • 16
  • [ 525-03-1 ]
  • [ 60979-65-9 ]
  • [3-(fluorenyl-9-amino)-2-hydroxypropyl]oximino-diphenylmethylene [ No CAS ]
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