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CAS No.: | 4418-61-5 |
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Name: | 5-Aminotetrazole |
Article Data: | 52 |
Molecular Structure: | |
Formula: | CH3N5 |
Molecular Weight: | 85.0683 |
Synonyms: | 查看更多英文别名查看更多英文别名 | "> 1H-tetrazol-5-amine;5-Aminotetrazole;5-amino-1,2,3,4-tetrazole;5-amino-1H-tetrazole;1H-tetrazol-5-ylamine;5-amino-1H-tetrazol;5-Amino-1H-tetrazole;
EINECS: | 224-581-7 |
Density: | 1.711 g/cm3 |
Melting Point: | 201-205 °C(lit.) |
Boiling Point: | 360.4 °C at 760 mmHg |
Flash Point: | 199.1 °C |
Solubility: | 12g/L(18 oC) |
Appearance: | white crystals |
Hazard Symbols: | Xn, Xi, F |
Risk Codes: | 22-36/37/38-20/21/22-11 |
Safety: | 26-36/37-36-16-7/9 |
Transport Information: | UN 1325 |
PSA: | 80.48000 |
LogP: | -0.63690 |
Conditions | Yield |
---|---|
Stage #1: aminoguanidine bicarbonate With hydrogenchloride; sodium nitrite In water at 10℃; for 0.5h; Stage #2: With sodium carbonate In water at 85℃; for 3h; | 97.6% |
Stage #1: aminoguanidine bicarbonate With sulfuric acid; sodium nitrite at 4 - 10℃; for 0.5h; pH=2.5; Stage #2: With ammonia at 88℃; for 3h; pH=8.7; Temperature; pH-value; Reagent/catalyst; | 78.2% |
Conditions | Yield |
---|---|
With sodium azide; triethylamine hydrochloride In toluene at 110℃; | 93% |
With sodium azide; triethylamine hydrochloride In toluene at 110℃; | 93% |
With sodium azide; triethylamine hydrochloride In toluene at 110℃; | 93% |
Stage #1: CYANAMID With sodium azide; iodine In N,N-dimethyl-formamide for 6h; Reflux; Stage #2: With hydrogenchloride In water; N,N-dimethyl-formamide at 20℃; | 69.2% |
With hydrogen azide; nitric acid at 20℃; |
5-aminotetrazole
Conditions | Yield |
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Stage #1: N,1-ditrityl-1H-tetrazol-5-amine With n-butyllithium In tetrahydrofuran; hexane at 0℃; for 0.166667h; Inert atmosphere; Stage #2: With chloro-trimethyl-silane In tetrahydrofuran at 0℃; for 0.166667h; Inert atmosphere; Stage #3: With naphthalene; lithium In tetrahydrofuran at -78℃; for 4h; Inert atmosphere; | 93% |
Stage #1: N,1-ditrityl-1H-tetrazol-5-amine With methanol; indium In tetrahydrofuran at 78℃; for 4h; Stage #2: With hydrogenchloride In water at 20℃; | 93% |
With methanol; zinc In tetrahydrofuran for 11h; Reflux; | 87% |
N-Cyanoguanidine
5-aminotetrazole
Conditions | Yield |
---|---|
Stage #1: N-Cyanoguanidine With hydrogenchloride; sodium azide; water; pyridine hydrochloride at 90℃; for 12h; Stage #2: With sodium hydroxide In water at 20℃; | 89% |
With sodium azide; ammonium chloride In N,N-dimethyl-formamide at 130℃; for 8h; Reagent/catalyst; Autoclave; | 78% |
Stage #1: N-Cyanoguanidine With sodium azide In water at 65℃; for 1h; Stage #2: With hydrogenchloride In water at 65 - 70℃; for 6h; | 73% |
methanol
2-<((5-amino-1H-tetrazol-1-yl)carbonyl)amino>benzoic acid methyl ester
A
5-aminotetrazole
B
methyl 2-((methoxycarbonyl)amino)benzoate
Conditions | Yield |
---|---|
for 2h; Heating; | A n/a B 88% |
Conditions | Yield |
---|---|
With acetic acid at 65℃; for 3h; | A n/a B 74% |
Conditions | Yield |
---|---|
With trifluoroacetic acid at 65℃; for 3h; | A n/a B 69% |
Conditions | Yield |
---|---|
With trifluoroacetic acid at 65℃; for 3h; | A n/a B 58% |
Conditions | Yield |
---|---|
With trifluoroacetic acid at 65℃; for 3h; | A n/a B 45% |
Conditions | Yield |
---|---|
With trifluoroacetic acid at 65℃; for 3h; | A n/a B 43% |
IUPAC Name: 2H-Tetrazol-5-amine
Molecular Formula: CH3N5
Molecular Weight: 85.06802 g/mol
Appearance: white crystal
Density: 1.711 g/cm3
Melting Point: 201-205 °C(lit.)
Boiling Point: 360.4 °C at 760 mmHg
Flash Point: 199.1 °C
Index of Refraction: 1.699
Molar Refractivity: 19.19 cm3
Molar Volume: 49.7 cm3
Surface Tension: 154.1 dyne/cm
Enthalpy of Vaporization: 60.61 kJ/mol
Vapour Pressure: 2.23E-05 mmHg at 25 °C
XLogP3-AA: -0.9
H-Bond Donor: 2
H-Bond Acceptor: 4
Tautomer Count: 4
Exact Mass: 85.038845
MonoIsotopic Mass: 85.038845
Topological Polar Surface Area: 80.5
Heavy Atom Count: 6
Canonical SMILES: C1(=NNN=N1)N
InChI: InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6)
InChIKey: ULRPISSMEBPJLN-UHFFFAOYSA-N
EINECS: 224-581-7
Product Categories: Miscellaneous; pharmacetical; Building Blocks; Heterocyclic Building Blocks; Tetrazoles
5-Aminotetrazole(CAS NO.4418-61-5) is used as intermediate in organic synthesis.
1. | ipr-mus LD50:2500 mg/kg | RPTOAN Russian Pharmacology and Toxicology. Translation of FATOAO. 41 (1978),249. |
Reported in EPA TSCA Inventory.
Hazard Codes: Xn, F, Xi
Risk Statements: 22-36/37/38-20/21/22-11
R22:Harmful if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
R11:Highly flammable.
Safety Statements: 26-36/37-36-16-7/9
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37:Wear suitable protective clothing and gloves.
S36:Wear suitable protective clothing.
S16:Keep away from sources of ignition.
S7:Keep container tightly closed.
S9:Keep container in a well-ventilated place.
RIDADR: 1325
WGK Germany: 3
RTECS: XF7465000
Hazard Note: Flammable/Irritant
HazardClass: 4.1
PackingGroup: III
Moderately toxic by intraperitoneal route. An unstable material; explodes with KOH. When heated to decomposition it emits toxic fumes of NOx.
5-Aminotetrazole(CAS NO.4418-61-5) is also named as 1H-Tetrazol-5-amine ; 5-Amino-1,2,3,4-tetrazole ; 5-Aminotetrazole ; 5-Aminotetrazole ; AI3-23021 ; NSC 3004 ; 1H-Tetrazole, 5-amino- ; 2H-Tetrazol-5-amine ; Tetrazol-5-ylamine . Aminotetrazole (CAS NO.4418-61-5) is flammable. It will produce toxic nitrogen oxide fumes by high heat. So the
storage environment should be ventilate, low-temperature and dry. Keep Aminotetrazole (CAS NO.4418-61-5) separate from potassium hydroxide.