CAS RN: 23304-08-7
HEXAMETHYLENETETRAMINE-D12
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- Product code: starshine_CAS23304-08-7
- Purity/Analytical Methods: >99.0%
23304-08-7 / 1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
Basic Information
CAS
23304-08-7
Multi CAS
No
Molecular Formula
C6H12N4
Molecular Weight
140.190000
Exact Mass
140.106196
SMILES
C1N2CN3CN1CN(C2)C3
InChI
InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2/i1D2,2D2,3D2,4D2,5D2,6D2
InChIKey
VKYKSIONXSXAKP-LBTWDOQPSA-N
Physical Properties
Melting Point
536 °F (sublimes) (NTP, 1992)
Sublimes at about 260 °C without melting and with partial decomposition
Sour taste; mp: 127-130 °C; ph of soln 4 /Methenamine mandelate/
Odorless, crystalline powder; melting point: ~190 °C with decomposition; soluble in 8 parts water; slight soluble in alcohol /Methenamine sulfosalicylate/
> 250 °C
Boiling Point
Sublimes (NTP, 1992)
Density
1.35 at 68 °F (USCG, 1999) - Denser than water; will sink
1.3394 g/cu cm at 22 °C
Density: 1.27 at 25 °C
1.33 g/cm³
Physical Description
Hexamethylenetetramine appears as odorless white crystalline powder or colorless lustrous crystals. Sublimes in a vacuum at about 505 °F with some decomposition. Solutions are strong bases (pH of 0.2 molar aqueous solution is 8.4). (NTP, 1992)
Dry Powder, Liquid; Pellets or Large Crystals; Liquid; Dry Powder; Other Solid
Colourless or white crystalline powder
White, crystalline powder or colorless, lustrous crystals; [HSDB]
Solid
Appearance
Crystallizes from ethanol as colorless, hygroscopic rhombododecahedra.
Colorless crystalline solid
Colorless, lustrous crystals or white crystalline powder
White, crystalline powder or colorless, lustrous crystals
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
H-bond acceptors
4
Molar refractivity
36.56
TPSA
12.96
LogP / Solubility
WLOGP
-1.02
MLOGP
-0.9
XLogP3
0.3
Consensus LogP
-0.54
Log S (ESOL)
-0.07
Class (ESOL)
Very soluble
Log S (Ali)
0.03
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.28
Class (SILICOS-IT)
Highly soluble
ADME
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)
-4.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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