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[ CAS No. 25414-78-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 25414-78-2
Chemical Structure| 25414-78-2
Chemical Structure| 25414-78-2
Structure of 25414-78-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 25414-78-2 ]

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Product Details of [ 25414-78-2 ]

CAS No. :25414-78-2 MDL No. :MFCD00179561
Formula : C10H14ClN Boiling Point : -
Linear Structure Formula :- InChI Key :GPHHXAWTNRXRAO-UHFFFAOYSA-N
M.W : 183.68 Pubchem ID :520199
Synonyms :

Calculated chemistry of [ 25414-78-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.13
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 3.54
Log Po/w (WLOGP) : 3.23
Log Po/w (MLOGP) : 3.32
Log Po/w (SILICOS-IT) : 2.9
Consensus Log Po/w : 3.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.51
Solubility : 0.0564 mg/ml ; 0.000307 mol/l
Class : Soluble
Log S (Ali) : -3.77
Solubility : 0.0311 mg/ml ; 0.000169 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.87
Solubility : 0.0251 mg/ml ; 0.000136 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.26

Safety of [ 25414-78-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P280-P301+P312+P330-P305+P351+P338-P337+P313-P501 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 25414-78-2 ]

* 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 [ 25414-78-2 ]

[ 25414-78-2 ] Synthesis Path-Downstream   1~2

  • 2
  • [ 25414-78-2 ]
  • [ 76-05-1 ]
  • (2-(tert-butyl)-5-chlorophenyl)hydrazine trifluoroacetic acid salt [ No CAS ]
YieldReaction ConditionsOperation in experiment
18% To a solution of <strong>[25414-78-2]2-(tert-butyl)-5-chloroaniline</strong> (0.500 g, 2.72 mmol) in acetic acid (1.5 mL, 26.2 mmol) at rt was added concentrated hydrochloric acid (2.4 mL, 79.0 mmol) in one portion. To the resulting mixture at -10 to -5 oC was added a solution of sodium nitrite (0.225 g, 3.27 mmol) in water (0.7 mL) over 10 min. The mixture was stirred at -5 to 0 oC for 45 min before a solution of tin(II) chloride dihydrate (1.136 g, 5.99 mmol) in concentrated hydrochloric acid (2.4 mL, 79.0 mmol), pre-cooled at 0 oC, was added over 10 min. The mixture was stirred at -10 to 0 oC for 1 h. The precipitating product, was collected as a pale solid by suction filtration and dried under vacuum. This product was purified by preparative HPLC (Column: Sunfire C18 OBD, 30 x 100 mm, 5-mum particles; Mobile Phase A: 5:95 acetonitrile: water with 0.1% TFA; Mobile Phase B: 95:5 acetonitrile: water with 0.1% TFA; Gradient: 10-100% B over 10 minutes, then a 5- minute hold at 100% B; Flow: 40 mL/min) to afford (2-(tert-butyl)-5- chlorophenyl)hydrazine TFA (150 mg, 18 % yield) as beige solid: MS (ESI) m/z: 199.3 [M+H]+; 1H NMR (400 MHz, Methanol-d4) delta 7.42 (d, J = 8.5 Hz, 1H), 7.15 (d, J = 2.1 Hz, 1H), 7.12 (dd, J = 8.4, 2.2 Hz, 1H), 1.45 (s, 9H).
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