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Basic Information
CAS No.: 15454-54-3
Name: 5-AMINOTETRAZOLE MONOHYDRATE
Molecular Structure:
Molecular Structure of 15454-54-3 (5-AMINOTETRAZOLE MONOHYDRATE)
Formula: CH3N5.H2O
Molecular Weight: 103.084
Synonyms: 5-Aminotetrazolemonohydrate;1H-Tetrazole, 5-amino-, monohydrate (8CI);1H-Tetrazol-5-amine,monohydrate (9CI);
EINECS: 224-581-7
Melting Point: 198204°Cdec.
Boiling Point: 488.8 °C at 760 mmHg
Flash Point: 249.4 °C
Solubility: Soluble in water, ethanol (1.36%).
Hazard Symbols: HarmfulXn, IrritantXi
Risk Codes: 22-36/37/38
Safety: 26
PSA: 89.71000
LogP: -0.70120
Synthetic route
75704-60-8

1,5-dihydro-1,5-dioxo-4-methyl-1-benzopyrano[3,4-b]pyridine-2-carboxylic acid

75704-66-4

1,5-dihydro-1,5-dioxo-N-1H-tetrazol-5-yl-4H-[1]benzopyrano[3,4-b]pyridine-2-carboxamide

15454-54-3

5-amino-1H-tetrazole monohydrate

530-62-1

1,1'-carbonyldiimidazole

75704-67-5

1,5-dihydro-4-methyl-1,5-dioxo-N-1H-tetrazol-5-yl-4H-[1]benzopyrano[3,4-b]pyridine-2-carboxamide

Conditions
ConditionsYield
In N-methyl-acetamide95%
15454-54-3

5-amino-1H-tetrazole monohydrate

1694-92-4

2-Nitrobenzenesulfonyl chloride

115172-67-3

<(2-nitrophenyl)sulfonyl>carbamimidic azide

Conditions
ConditionsYield
In tetrahydrofuran; water76%
59117-83-8

2-(ethoxymethylene)-1H-indene-1,3(2H)-dione

15454-54-3

5-amino-1H-tetrazole monohydrate

130749-17-6

2-<(1H-tetrazol-5-ylamino)methylene>-1,3-indandione

Conditions
ConditionsYield
With acetic acid In ethanol for 1h; Heating;75%
15454-54-3

5-amino-1H-tetrazole monohydrate

98-09-9

benzenesulfonyl chloride

2-(phenylsulfonyl)carbamimidic azide

Conditions
ConditionsYield
In tetrahydrofuran; water 1.) reflux, 30 min.; 2.) room temp., 15 h.;73%
15454-54-3

5-amino-1H-tetrazole monohydrate

1133-72-8

2-acetyl-indan-1,3-dione

130749-12-1

10-Methyl-1,2,3,4,10a-pentaaza-cyclopenta[b]fluoren-9-one

Conditions
ConditionsYield
With acetic acid In ethanol for 48h; Heating;63%

3-methoxy-1-(phenylmethyl)-1H-indole-2-carboxylic acid

15454-54-3

5-amino-1H-tetrazole monohydrate

530-62-1

1,1'-carbonyldiimidazole

3-Methoxy-1-(phenylmethyl)-N-1H-tetrazol-5-yl-1H-indole-2-carboxamide

Conditions
ConditionsYield
In N,N-dimethyl-formamide63%
50-00-0

formaldehyd

15454-54-3

5-amino-1H-tetrazole monohydrate

141-78-6

ethyl acetate

ethyl 5-methyl-4H,7H-[1,2,3,4]tetrazolo[1,5-a]pyrimidine-6-carboxylate

Conditions
ConditionsYield
With acetic acid In ethanol; water at 120℃; for 0.166667h; Microwave irradiation;62%
15454-54-3

5-amino-1H-tetrazole monohydrate

89224-55-5

3,7-dimethoxy-4-phenyl-4H-furo<3,2-b>indole-2-carboxylic acid

530-62-1

1,1'-carbonyldiimidazole

89224-56-6

3,7-dimethoxy-4-phenyl-N-(1H-tetrazol-5-yl)-4H-furo[3,2-b]indole-2-carboxamide

Conditions
ConditionsYield
In N,N-dimethyl-formamide61%
15454-54-3

5-amino-1H-tetrazole monohydrate

2892-51-5

squaric acid

7646-85-7

zinc(II) chloride

C5HN5O3(2-)*Zn(2+)*3H2O

Conditions
ConditionsYield
In water for 24h; Autoclave;61%

cobalt(II) chloride hexahydrate

15454-54-3

5-amino-1H-tetrazole monohydrate

2892-51-5

squaric acid

C5HN5O3(2-)*3H2O*Co(2+)

Conditions
ConditionsYield
In water for 24h; Autoclave;57%
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Specification

The 2H-Tetrazol-5-amine,hydrate is an organic compound with the formula CH5N5O. The IUPAC name of this chemical is 1H-Tetrazol-5-amine hydrate. With the CAS registry number 15454-54-3, it is also named as 5-Amino-1H-tetrazole monohydrate. Besides, it should be stored in a sealed, dry, well-ventilated, lightproof place.

Physical properties about 2H-Tetrazol-5-amine,hydrate are: (1)# of Rule of 5 Violations: 1; (2)ACD/LogD (pH 7.4): ; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 5; (9)Polar Surface Area: 80.48 Å2; (10)Flash Point: 249.4 °C; (11)Enthalpy of Vaporization: 79.51 kJ/mol; (12)Boiling Point: 488.8 °C at 760 mmHg; (13)Vapour Pressure: 2.29E-10 mmHg at 25 °C.

Uses of 2H-Tetrazol-5-amine,hydrate: it can be used to produce 2-Azido-4-phenyl-indeno[1,2-d]pyrimidin-5-one. It will need reagent AcOH and solvent ethanol with reaction time of 2 days. This reaction needs heating. The yield is about 38%.

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. Besides, this chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/CH3N5.H2O/c2-1-3-5-6-4-1;/h(H3,2,3,4,5,6);1H2
(2)InChIKey: JVSMPWHQUPKRNV-UHFFFAOYAX
(3)Std. InChI: InChI=1S/CH3N5.H2O/c2-1-3-5-6-4-1;/h(H3,2,3,4,5,6);1H2
(4)Std. InChIKey: JVSMPWHQUPKRNV-UHFFFAOYSA-N