trans-1,3-Cyclohexanediamine
Product Information
Molecular Formula
C6H14N2
Molecular Weight
114.19
Description
trans-1,3-Cyclohexanediamine is an indispensable compound extensively employed in the biomedical sector. Renowned for its inherent therapeutic attributes, this prodigious entity finds application in the intricate domain of pharmaceuticals, particularly focusing on the intricate realm of neurological disorders exemplified by the notorious Parkinson's disease.
Synonyms
trans-1,3-Diaminocyclohexane
IUPAC Name
(1R,3R)-cyclohexane-1,3-diamine
SMILES
C1CC(CC(C1)N)N
InChI
InChI=1S/C6H14N2/c7-5-2-1-3-6(8)4-5/h5-6H,1-4,7-8H2/t5-,6-/m1/s1
InChI Key
GEQHKFFSPGPGLN-PHDIDXHHSA-N
Boiling Point
198 °C
Flash Point
79 °C
Purity
>97.0%(T)
Appearance
Colorless to Almost colorless clear liquid
Safety Information
Hazards
H302:
Harmful if swallowed.
H314:
Causes severe skin burns and eye damage.
Harmful if swallowed.
H314:
Causes severe skin burns and eye damage.
Precautionary Statement
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P301+P330+P331:
IF SWALLOWED:
Rinse mouth.
Do NOT induce vomiting.
P303+P361+P353:
IF ON SKIN (or hair):
Take off immediately all contaminated clothing. [As modified by IV ATP].
Rinse skin with water/shower.
P304+P340+P310:
IF INHALED:
Remove person to fresh air and keep comfortable for breathing.
Immediately call a POISON CENTER or doctor/physician.
P305+P351+P338+P310:
IF IN EYES:
Rinse cautiously with water for several minutes.
Remove contact lenses if present and easy to do. Continue rinsing.
Immediately call a POISON CENTER or doctor/physician.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.
Wear protective gloves/protective clothing/eye protection/face protection.
P301+P330+P331:
IF SWALLOWED:
Rinse mouth.
Do NOT induce vomiting.
P303+P361+P353:
IF ON SKIN (or hair):
Take off immediately all contaminated clothing. [As modified by IV ATP].
Rinse skin with water/shower.
P304+P340+P310:
IF INHALED:
Remove person to fresh air and keep comfortable for breathing.
Immediately call a POISON CENTER or doctor/physician.
P305+P351+P338+P310:
IF IN EYES:
Rinse cautiously with water for several minutes.
Remove contact lenses if present and easy to do. Continue rinsing.
Immediately call a POISON CENTER or doctor/physician.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.
Computed Properties
XLogP3
-0.3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Exact Mass
114.115698455 g/mol
Monoisotopic Mass
114.115698455 g/mol
Topological Polar Surface Area
52Ų
Heavy Atom Count
8
Formal Charge
0
Complexity
64.9
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| EP-3468692-A1 | Cyclohexandiamines for use in gas scrubbing | 2016-06-10 |
| EP-3468945-A1 | Discrimination of cis- and trans-1, 3-diaminocyclohexanes | 2016-06-10 |
| US-2019126194-A1 | Cyclohexanediamines for use in gas scrubbing | 2016-06-10 |
| US-2019256451-A1 | Discrimination of cis- and trans-1,3-diaminocyclohexanes | 2016-06-10 |
| WO-2017211935-A1 | Discrimination of cis- and trans-1, 3-diaminocyclohexanes | 2016-06-10 |
| EP-3133108-A1 | Fiber-reinforced composite material | 2014-04-15 |
| US-10233295-B2 | Fiber-reinforced composite material | 2014-04-15 |
| US-2017037201-A1 | Fiber-reinforced composite material | 2014-04-15 |
| TW-201111361-A | New compounds, pharmaceutical composition and methods relating thereto | 2009-06-24 |
| EP-2323993-A2 | 2,6-diamino- pyrimidin- 5-yl-carboxamides as syk or jak kinases inhibitors | 2008-04-16 |
