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[ CAS No. 505-66-8 ] {[proInfo.proName]}

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Chemical Structure| 505-66-8
Chemical Structure| 505-66-8
Structure of 505-66-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 505-66-8 ]

CAS No. :505-66-8 MDL No. :MFCD00006933
Formula : C5H12N2 Boiling Point : -
Linear Structure Formula :N2H2(CH2)5 InChI Key :FQUYSHZXSKYCSY-UHFFFAOYSA-N
M.W : 100.16 Pubchem ID :68163
Synonyms :
Chemical Name :1,4-Diazepane

Calculated chemistry of [ 505-66-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.47
TPSA : 24.06 ?2

Pharmacokinetics

GI absorption : Low
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) : -7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : -0.5
Log Po/w (WLOGP) : -1.19
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : 1.1
Consensus Log Po/w : 0.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.15
Solubility : 71.6 mg/ml ; 0.714 mol/l
Class : Very soluble
Log S (Ali) : 0.46
Solubility : 290.0 mg/ml ; 2.9 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.29
Solubility : 5.11 mg/ml ; 0.0511 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 505-66-8 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2923
Hazard Statements:H311-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 505-66-8 ]

* 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 [ 505-66-8 ]

[ 505-66-8 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 505-66-8 ]
  • [ 93107-30-3 ]
  • [ 118330-11-3 ]
  • 2
  • [ 505-66-8 ]
  • [ 876-08-4 ]
  • [ 107819-90-9 ]
  • MeO-poly(ethylene glycol) [ No CAS ]
  • [ 220213-07-0 ]
  • 3
  • [ 505-66-8 ]
  • [ 36023-06-0 ]
  • [ 1226694-16-1 ]
YieldReaction ConditionsOperation in experiment
With 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; sodium t-butanolate;tris-(dibenzylideneacetone)dipalladium(0); In toluene; for 4.0h;Reflux; Inert atmosphere; Step 4: 8-[l,4]Diazepan-l-yl-7-methoxy-quinolinehomopiperazine Pd2(dba)3, BINAP, NaOfBu, toluene [0154] A mixture of 8-bromo-7-hydroxyquinoline (126 g , 0.488 mol), homopiperazine (201g , 2.0 mol), (+/-)-BINAP (19.8 g , 31.8 mmol), and sodium tert-butoxide (75.6 g , 0.786 mol) was suspended in 900 mL of toluene and purged with nitrogen gas for an hour. Tris- benzylidineacetone dipalladium(O) (9.7 g, 10.6 mmol) was added. The mixture was purged for another hour, heated to reflux under nitrogen for 4 hr, cooled to rt, carefully diluted with 1300 mL of 20% AcOH in water and filtered through 100 g of celite. The celite pad was washed with 20% AcOH in water (IL x 2) and ethyl acetate (1 L x 1). The aqueous phase was extracted with ethyl acetate (I L x 4), adjusted to pH 10 -11 with NaOH (10 N, 500 mL), and then extracted with a mixture Of CH2Cl2 and iPrOH (80:20, 1 L x 2 and 0.5 L x 4). The combined organic phase was washed with saline (400 mL), dried over Mg2SO4 and evaporated to give the desired product (98 g).
  • 4
  • [ 505-66-8 ]
  • [ 17641-08-6 ]
  • [ 1016760-74-9 ]
  • 5
  • [ 505-66-8 ]
  • [ 3792-04-9 ]
  • [ 1224684-23-4 ]
  • 6
  • [ 505-66-8 ]
  • [ 2882-15-7 ]
  • C26H33N3O5S [ No CAS ]
  • 7
  • [ 505-66-8 ]
  • [ 2882-15-7 ]
  • C17H23N3O2 [ No CAS ]
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