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| CAS No.: | 2922-28-3 |
|---|---|
| Name: | Adenine hydrochloride |
| Article Data: | 2 |
| Molecular Structure: | |
|
|
|
| Formula: | C5H5N5.HCl |
| Molecular Weight: | 171.589 |
| Synonyms: | 1H-Purin-6-amine,monohydrochloride (9CI);Adenine, monohydrochloride (8CI);Adeninehydrochloride;Leucon; |
| EINECS: | 220-867-0 |
| Melting Point: | ~285 °C (dec.) |
| Boiling Point: | 553.5 °C at 760 mmHg |
| Flash Point: | 322.7 °C |
| Solubility: | H2O: 50 mg/mL |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 80.48000 |
| LogP: | 1.31830 |
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Specification
The IUPAC name of Adenine hydrochloride is 7H-purin-6-amine hydrochloride. With the CAS registry number 2922-28-3, it is also named as 9H-Purin-6-amine, hydrochloride (1:1). The product's categories are Pharmaceutical Intermediates; Biochemistry; Nucleobases and Their Analogs; Nucleosides, Nucleotides & Related Reagents; Building Blocks; Heterocyclic Building Blocks; Purines. It is white to light yellow crystal powder which should be sealed in the container and stored in the cool and dry place.
The other characteristics of Adenine hydrochloride can be summarized as: (1)ACD/LogP: -0.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.06; (4)ACD/LogD (pH 7.4): -0.03; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 21.55; (8)ACD/KOC (pH 7.4): 23.03; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 0; (12)Flash Point: 322.7 °C; (13)Enthalpy of Vaporization: 83.43 kJ/mol; (14)Boiling Point: 553.5 °C at 760 mmHg; (15)Vapour Pressure: 2.71E-12 mmHg at 25°C; (16)Tautomer Count: 8; (17)Exact Mass: 171.031173; (18)MonoIsotopic Mass: 171.031173; (19)Topological Polar Surface Area: 80.5; (20)Heavy Atom Count: 11; (21)Complexity: 127.
When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. It is also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:Cl.n1c(c2c(nc1)ncn2)N
2. InChI:InChI=1/C5H5N5.ClH/c6-4-3-5(9-1-7-3)10-2-8-4;/h1-2H,(H3,6,7,8,9,10);1H
3. InChIKey:UQVDQSWZQXDUJB-UHFFFAOYAW