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[ CAS No. 256-96-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 256-96-2
Chemical Structure| 256-96-2
Structure of 256-96-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 256-96-2 ]

CAS No. :256-96-2 MDL No. :MFCD00005071
Formula : C14H11N Boiling Point : -
Linear Structure Formula :HN(CHC6H4)2 InChI Key :LCGTWRLJTMHIQZ-UHFFFAOYSA-N
M.W : 193.24 Pubchem ID :9212
Synonyms :
Chemical Name :5H-Dibenzo[b,f]azepine

Calculated chemistry of [ 256-96-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 67.85
TPSA : 12.03 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 3.96
Log Po/w (WLOGP) : 3.32
Log Po/w (MLOGP) : 3.4
Log Po/w (SILICOS-IT) : 3.14
Consensus Log Po/w : 3.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.12
Solubility : 0.0145 mg/ml ; 0.000075 mol/l
Class : Moderately soluble
Log S (Ali) : -3.91
Solubility : 0.0236 mg/ml ; 0.000122 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.05
Solubility : 0.00171 mg/ml ; 0.00000887 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.83

Safety of [ 256-96-2 ]

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 [ 256-96-2 ]

* 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 [ 256-96-2 ]

[ 256-96-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 256-96-2 ]
  • [ 105-40-8 ]
  • [ 41359-02-8 ]
  • 2
  • [ 256-96-2 ]
  • [ 155613-52-8 ]
  • [ 1265884-98-7 ]
  • 3
  • [ 256-96-2 ]
  • [ 602-09-5 ]
  • [ 1265884-98-7 ]
  • 4
  • [ 256-96-2 ]
  • [ 57103-20-5 ]
  • 5-5’-(9-phenyl-9H-carbazol-3,6-diyl)bis(5H-dibenzo[b,f]azepine) [ No CAS ]
YieldReaction ConditionsOperation in experiment
73.3% With copper; potassium carbonate; In 1-methyl-pyrrolidin-2-one; for 48h;Reflux; Inert atmosphere; Under nitrogen protection,Intermediate A-1 (40.1 g, 0.1 mol) and iminopil (48.3 g, 0.25 mol) were dissolved in500 mL of NMP (N-methylpyrrolidone)Then, a catalyst copper powder (19.1 g, 0.3 mol) and an acid binding agent potassium carbonate were charged(55.3 g, 0.4 mol).The system was heated to reflux for 48 hours,Natural cooling to 20 ~ 25 after adding 1000mL of water quenchedReaction, the product is filtered to obtain crude.Silica gel column chromatography, eluting with dichloromethane: n-hexane = 1: 7 (v / v)White powder.Further crude product was purified by sublimation in a chemical vapor deposition system at 320 ° C to obtain 45.9 g of an off-white solid powder,The yield was 73.3percent.
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