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Home> Encyclopedia > Hot Product Listed 9   > 9H-Purin-6-amine,hydrochloride, hydrate (2:2:1)
6055-72-7 structure

9H-Purin-6-amine,hydrochloride, hydrate (2:2:1)

CAS No.:6055-72-7
Molecular Weight:189.60292
Molecular Formula:C5H8ClN5O (isomer)
Names and Identifiers
Synonyms

1H-Purin-6-amine monohydrochloride hydrate (2:1) 1H-Purin-6-amine,monohydrochloride, hydrate (2:1) (9CI) Adenine monohydrochloride hemihydrate Adenine, hydrochloride, hemihydrate (8CI)

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
Properties
Melting Point
289-291°C (dec.)
Boiling Point
613.5°C at 760 mmHg
Flash Point
324.9°C
HS Code
2933990090
Storage temp
Store at RT.
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:189.60292g/mol
  • Molecular Formula:C5H8ClN5O
  • Exact Mass:189.041738
  • Monoisotopic Mass:189.041738
  • Complexity:127
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:81.5
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
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