Home Cart 0 Sign in  
X

[ CAS No. 108-78-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 108-78-1
Chemical Structure| 108-78-1
Chemical Structure| 108-78-1
Structure of 108-78-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 108-78-1 ]

Related Doc. of [ 108-78-1 ]

Alternatived Products of [ 108-78-1 ]

Product Details of [ 108-78-1 ]

CAS No. :108-78-1 MDL No. :MFCD00006055
Formula : C3H6N6 Boiling Point : -
Linear Structure Formula :- InChI Key :JDSHMPZPIAZGSV-UHFFFAOYSA-N
M.W : 126.12 Pubchem ID :7955
Synonyms :
Chemical Name :1,3,5-Triazine-2,4,6-triamine

Calculated chemistry of [ 108-78-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 33.04
TPSA : 116.73 Ų

Pharmacokinetics

GI absorption : High
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) : -8.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.38
Log Po/w (XLOGP3) : -1.37
Log Po/w (WLOGP) : -1.36
Log Po/w (MLOGP) : -1.92
Log Po/w (SILICOS-IT) : -1.28
Consensus Log Po/w : -1.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.25
Solubility : 70.6 mg/ml ; 0.56 mol/l
Class : Very soluble
Log S (Ali) : -0.58
Solubility : 33.1 mg/ml ; 0.262 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.16
Solubility : 86.9 mg/ml ; 0.689 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 108-78-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P201-P202-P280-P308+P313-P405-P501 UN#:N/A
Hazard Statements:H361 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 108-78-1 ]

* 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.

  • Upstream synthesis route of [ 108-78-1 ]
  • Downstream synthetic route of [ 108-78-1 ]

[ 108-78-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 56-18-8 ]
  • [ 127099-85-8 ]
  • [ 108-78-1 ]
  • [ 5807-14-7 ]
YieldReaction ConditionsOperation in experiment
34 %Spectr. at 60 - 170℃; for 2 h; Inert atmosphere Example 1; Preparation of Cyclic Guanidine, no weak acid; No. Material Parts by Weight (g)1 dicyandiamide 42.02 Butyl cellosolve 125.43 Dipropylene triamine 131 .2[0069] Materials 1 and 2 were added to a round bottom flask equipped with a mechanical stirrer, reflux condenser, temperature probe and inert gas inlet. The mixture was then warmed to 60 ^ , at which time material 3 was added and the mixture held at 60 'C for 1 hour (h). The mixture was then warmed to 170 and sampled hourly. After one hour at temperature all the dicyandiamide had been consumed. A 3C NMR analysis of the cooled product indicates that the dicyandiamide had been converted in 34percent yield to 1 ,5,7- triazabicyclo[4.4.0]dec-5-ene and 47percent yield 2,4,6-triamino-s-triazine or melamine as a side product.
Reference: [1] Patent: WO2011/112594, 2011, A1, . Location in patent: Page/Page column 18
  • 2
  • [ 50-00-0 ]
  • [ 108-78-1 ]
  • [ 531-18-0 ]
Reference: [1] New Journal of Chemistry, 2018, vol. 42, # 4, p. 2422 - 2431
[2] Helv. Engi Festband, 1941, p. 302,315
[3] Reyon Zellw., 1956, p. 88
[4] Patent: EP1607391, 2005, A1, . Location in patent: Page/Page column 6-7
[5] Journal of the Chinese Chemical Society, 2009, vol. 56, # 3, p. 594 - 599
[6] RSC Advances, 2013, vol. 3, # 39, p. 17677 - 17681
[7] Patent: WO2014/126625, 2014, A1, . Location in patent: Paragraph 0048
[8] Patent: WO2015/84304, 2015, A1, . Location in patent: Paragraph 0116-0118
[9] Patent: CN104592138, 2017, B, . Location in patent: Paragraph 0021-0044
[10] Patent: US2197357, 1937, ,
  • 3
  • [ 50-00-0 ]
  • [ 108-78-1 ]
  • [ 1017-56-7 ]
  • [ 531-18-0 ]
Reference: [1] Reyon Zellw., 1956, p. 88
Same Skeleton Products
Historical Records

Similar Product of
[ 108-78-1 ]

Chemical Structure| 287476-11-3

A1150338[ 287476-11-3 ]

Melamine-15N3

Reason: Stable Isotope

Chemical Structure| 1173022-88-2

A1230028[ 1173022-88-2 ]

Melamine-13C3

Reason: Stable Isotope

Chemical Structure| 1246816-14-7

A1267906[ 1246816-14-7 ]

1,3,5-Triazine-2,4,6-13C3-2,4,6-triamine-15N3

Reason: Stable Isotope