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9H-Purin-6-amine,hydrochloride, hydrate (2:2:1)(CAS No. 6055-72-7)

9H-Purin-6-amine,hydrochloride, hydrate (2:2:1) 2(C5H5N5).2(HCl).H2O (cas 6055-72-7) Molecular Structure

6055-72-7 Structure

Identification and Related Records

【Name】
9H-Purin-6-amine,hydrochloride, hydrate (2:2:1)
【CAS Registry number】
6055-72-7
【Synonyms】
1H-Purin-6-amine,monohydrochloride, hydrate (2:1) (9CI)
Adenine, hydrochloride, hemihydrate (8CI)
Adenine monohydrochloride hemihydrate
【Molecular Formula】
2(C5H5N5).2(HCl).H2O (Products with the same molecular formula)
【Molecular Weight】
361.19
【Inchi】
InChI=1/C5H5N5.ClH.H2O/c6-4-3-5(9-1-7-3)10-2-8-4;;/h1-2H,(H3,6,7,8,9,10);1H;1H2
【Canonical SMILES】
C1=NC2=C(N1)C(=NC=N2)N.O.Cl
【MOL File】
6055-72-7.mol

Chemical and Physical Properties

【Melting Point】
289-291°C (dec.)
【Boiling Point】
613.5°C at 760 mmHg
【Flash Point】
324.9°C
【Storage temp】
Store at RT.
【Computed Properties】
Molecular Weight:189.60292 [g/mol]
Molecular Formula:C5H8ClN5O
H-Bond Donor:4
H-Bond Acceptor:1
Rotatable Bond Count:0
Tautomer Count:8
Exact Mass:189.041738
MonoIsotopic Mass:189.041738
Topological Polar Surface Area:81.5
Heavy Atom Count:12
Formal Charge:0
Complexity:127
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:3

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