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| CAS No.: | 3114-70-3 |
|---|---|
| Name: | 1,4-Cyclohexanediamine |
| Molecular Structure: | |
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| Formula: | C6H14N2 |
| Molecular Weight: | 114.191 |
| Synonyms: | 1,4-Cyclohexylenediamine;1,4-Diaminocyclohexane;4-Aminocyclohexylamine;Hexahydro-1,4-phenylenediamine; |
| EINECS: | 221-483-6 |
| Density: | 0.939 g/cm3 |
| Boiling Point: | 199.4 °C at 760 mmHg |
| Flash Point: | 80 °C |
| Risk Codes: | 22-34 |
| Safety: | 23-26-36/37/39-45 |
| PSA: | 52.04000 |
| LogP: | 1.61560 |
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- 82993-81-5D-threo-Ritalinic acid hydrochloride
- 47087-37-6Z-D-Glu-OMe
- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 852475-26-4MC1568
| Conditions | Yield |
|---|---|
| With Co-doped zirconium dioxide; ammonia; hydrogen; N-butylamine In methanol at 99.84℃; for 10h; Autoclave; chemoselective reaction; | 90% |
| With (S)-1-phenyl-ethylamine; pyridoxal 5'-phosphate; pQR1108 In aq. phosphate buffer; dimethyl sulfoxide at 30℃; for 18h; pH=8; Enzymatic reaction; | |
| With amine transaminase-200; isopropylamine Enzymatic reaction; |
| Conditions | Yield |
|---|---|
| With ammonia; hydrogen; Co/Fe catalyst at 165 - 195℃; under 101260 Torr; Contact time 20000 - 40000 g.s/mol; | A 51% B 6% |
- 556-48-9
1,4-Cyclohexanediol
A
- 3114-70-3
trans-1,4-diaminocyclohexane
B
- 6850-65-3
p-hydroxycyclohexylamine
D
- 108-91-8
cyclohexylamine
| Conditions | Yield |
|---|---|
| With supercritical ammonia; cobalt catalyst-iron |
- 7647-01-0
hydrogenchloride
- 64-19-7
acetic acid
- 100-01-6
4-nitro-aniline
A
- 3114-70-3
trans-1,4-diaminocyclohexane
B
- 108-91-8
cyclohexylamine
C
- 101-83-7
N-cyclohexyl-cyclohexanamine
| Conditions | Yield |
|---|---|
| at 65 - 70℃; Hydrogenation; |
- 64-17-5
ethanol
- 10220-83-4, 6212-72-2, 6133-84-2
cyclohexane-1,4-dione dioxime
- 3114-70-3
trans-1,4-diaminocyclohexane
- 509142-45-4
(cis-4-benzyloxycarbonylaminocyclohexyl)-carbamic acid benzyl ester
- 3114-70-3
trans-1,4-diaminocyclohexane
| Conditions | Yield |
|---|---|
| With hydrogen; 5%-palladium/activated carbon In methanol at 20℃; for 60h; |
| Conditions | Yield |
|---|---|
| With (carbonyl)(chloro)(hydrido)tris(triphenylphosphine)ruthenium(II); ammonia; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In tert-Amyl alcohol at 140℃; under 12001.2 Torr; for 20h; Inert atmosphere; Autoclave; chemoselective reaction; | 71 %Chromat. |
| With (carbonyl)(chloro)(hydrido)tris(triphenylphosphine)ruthenium(II); ammonia; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In tert-Amyl alcohol at 140℃; for 20h; Inert atmosphere; Cooling; |
| Conditions | Yield |
|---|---|
| Stage #1: 1,4-Cyclohexanedione With keto reductases from Lactobacillus kefir; isopropyl alcohol In aq. phosphate buffer at 30℃; pH=7; Enzymatic reaction; Stage #2: With amine transaminase-200; isopropylamine stereoselective reaction; | A n/a B n/a C n/a |
| Conditions | Yield |
|---|---|
| With amine transaminase-200; keto reductases from Lactobacillus kefir; isopropylamine In aq. phosphate buffer at 30℃; for 48h; pH=7.5; Enzymatic reaction; stereoselective reaction; | A n/a B n/a |
| Conditions | Yield |
|---|---|
| With hydrogen In tetrahydrofuran at 130℃; under 37503.8 Torr; for 2.5h; Catalytic behavior; Reagent/catalyst; Temperature; Pressure; Autoclave; Green chemistry; chemoselective reaction; | 70.5 %Chromat. |
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Specification
The 1,4-Cyclohexanediamine, with cas registry number 3114-70-3, has the systematic name of cyclohexane-1,4-diamine. And its IUPAC name is the same one. Besides this, it is also called Cyclohexane-1,4-diamine. What's more, its EINECS is 221-483-6.
Physical properties about this chemical are: (1)ACD/LogP: -0.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.35; (4)ACD/LogD (pH 7.4): -3.99; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 6.48 Å2; (13)Index of Refraction: 1.483; (14)Molar Refractivity: 34.77 cm3; (15)Molar Volume: 121.5 cm3; (16)Polarizability: 13.78×10-24cm3; (17)Surface Tension: 37 dyne/cm; (18)Enthalpy of Vaporization: 43.56 kJ/mol; (19)Vapour Pressure: 0.342 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The 1,4-Cyclohexanediamine is harmful if swallowed. And it may cause burns. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
You can still convert the following datas into molecular structure:
(1)SMILES: NC1CCC(N)CC1
(2)InChI: InChI=1/C6H14N2/c7-5-1-2-6(8)4-3-5/h5-6H,1-4,7-8H2
(3)InChIKey: VKIRRGRTJUUZHS-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C6H14N2/c7-5-1-2-6(8)4-3-5/h5-6H,1-4,7-8H2
(5)Std. InChIKey: VKIRRGRTJUUZHS-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LCLo | inhalation | 2400mg/m3/4H (2400mg/m3) | Toxicologist. Vol. 12, Pg. 357, 1992. |