Home Cart 0 Sign in  
X

[ CAS No. 1892-57-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 1892-57-5
Chemical Structure| 1892-57-5
Chemical Structure| 1892-57-5
Structure of 1892-57-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1892-57-5 ]

Related Doc. of [ 1892-57-5 ]

Alternatived Products of [ 1892-57-5 ]

Product Details of [ 1892-57-5 ]

CAS No. :1892-57-5 MDL No. :MFCD00044916
Formula : C8H17N3 Boiling Point : -
Linear Structure Formula :- InChI Key :LMDZBCPBFSXMTL-UHFFFAOYSA-N
M.W : 155.24 Pubchem ID :15908
Synonyms :

Calculated chemistry of [ 1892-57-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.52
TPSA : 27.96 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.88
Log Po/w (XLOGP3) : 1.87
Log Po/w (WLOGP) : 1.13
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 1.72
Consensus Log Po/w : 1.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.65
Solubility : 3.47 mg/ml ; 0.0224 mol/l
Class : Very soluble
Log S (Ali) : -2.08
Solubility : 1.29 mg/ml ; 0.00834 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.12
Solubility : 1.18 mg/ml ; 0.00759 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 1892-57-5 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P260-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352+P312-P314-P333+P313-P391-P405-P501 UN#:2922
Hazard Statements:H302-H311-H314-H373-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1892-57-5 ]

* 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 [ 1892-57-5 ]
  • Downstream synthetic route of [ 1892-57-5 ]

[ 1892-57-5 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 32897-26-0 ]
  • [ 1892-57-5 ]
Reference: [1] Journal of the American Chemical Society, 1981, vol. 103, p. 7090
  • 2
  • [ 25952-53-8 ]
  • [ 1892-57-5 ]
Reference: [1] Patent: US2007/197576, 2007, A1, . Location in patent: Page/Page column 4
  • 3
  • [ 542-85-8 ]
  • [ 109-55-7 ]
  • [ 1892-57-5 ]
Reference: [1] Journal of the American Chemical Society, 1962, vol. 84, p. 4457 - 4464
[2] Journal of Organic Chemistry, 1961, vol. 26, p. 2525 - 2528
  • 4
  • [ 18997-72-3 ]
  • [ 1892-57-5 ]
Reference: [1] Patent: CN104193654, 2016, B,
  • 5
  • [ 27421-70-1 ]
  • [ 1892-57-5 ]
Reference: [1] Patent: CN104193654, 2016, B,
  • 6
  • [ 109-55-7 ]
  • [ 1892-57-5 ]
Reference: [1] Patent: CN104193654, 2016, B,
  • 7
  • [ 109-55-7 ]
  • [ 109-90-0 ]
  • [ 1892-57-5 ]
Reference: [1] Tetrahedron, 1975, vol. 31, p. 1619 - 1622
  • 8
  • [ 628-13-7 ]
  • [ 1892-57-5 ]
  • [ 25952-53-8 ]
YieldReaction ConditionsOperation in experiment
71.2 g at 30℃; Weigh 24ml of carbon disulfide dissolved in 150ml methanol,43.8 g of N, N'-dimethylpropylenediamine was slowly added dropwise to control the temperature at 10-15 ° C,The dropwise addition process was carried out with a white solid which was added dropwise at 20 ° C for 2 hours, filtered and washed with methanol to give 75 g of a white solid (Intermediate 1) in 96percent yield.75 g of the product was weighed, 200 ml of dichloromethane was added, and the temperature was controlled at 10-15 ° C. 45.8 g of triethylamine was added, followed by slowly dropping 50.3 g of ethyl chloroformate, dropping for 2 hours,After the dropwise addition was carried out for 1 hour, the organic phase was washed, washed, filtered and dried to give the product (Intermediate 2).25.2 g of ethylamine (containing 70percent water) was weighed, 180 ml of dichloromethane was added,Cooling to 10-15 ° C, slowly dropping intermediate 2, dropping finish for 1 hour,The organic phase was washed with an alkali of pH 11-12, dried, under reduced pressure, and concentrated to give 90 g of an oil, (Intermediate 3)0.02 g of EDTA was added and oxidized at 30 ° C with 630 g of sodium hypochlorite at a mass concentration of 10percent. After completion of the oxidation,Extraction layer, the organic phase after drying and vacuum concentration 30 , the solvent evaporated, the vacuum distillation to get EDC,Purity 99.4percent;41.4 g of pyridine hydrochloride was weighed, 120 ml of dichloromethane was added, and the mixture was heated at 30 ° C,Slowly dropping the distillation of the EDC, first dissolved, and then precipitation of crystals, dripping finished, cooling to 5 ,Crystallization 1h, filtration, to be 71.2g EDC hydrochloride, purity 99.5percentYield 81percent (based on N, N'-dimethylpropylenediamine).
Reference: [1] Patent: CN104193654, 2016, B, . Location in patent: Paragraph 0055
Same Skeleton Products
Historical Records