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Home > Encyclopedia > 1-(3-CHLOROPROPYL)THEOBROMINE

1-(3-CHLOROPROPYL)THEOBROMINE

1-(3-CHLOROPROPYL)THEOBROMINE structure

1-(3-CHLOROPROPYL)THEOBROMINE 

structure
  • CAS No:

    74409-52-2

  • Formula:

    C10H13ClN4O2

  • Chemical Name:

    1-(3-CHLOROPROPYL)THEOBROMINE

  • Synonyms:

    1-(3-CHLOROPROPYL)-3,7-DIHYDRO-3,7-DIMETHYL-1H-PURINE-2,6-DIONE;1-(3-CHLOROPROPYL)-3,7-DIMETHYLXANTHINE;1-(3-CHLOROPROPYL)THEOBROMINE;Chloropropyltheobromine;1-(3-Chloropropyl)-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione1-(3-Chloropropyl)-3,7-dimethylxanthine;1-(3-Chloropropyl)-3,7-diMethyl-1H-purine-2,6(3H,7H)-dione;1-(3-Chloro-propyl)-3,7-diMethyl-3,7-dihydro-purine-2,6-dione;1H-Purine-2,6-dione,1-(3-chloropropyl)-3,7-dihydro-3,7-diMethyl-

  • Categories:

    Natural Products  >  Alkaloids

1-(3-CHLOROPROPYL)THEOBROMINE Basic Attributes

256.69

256.072693

DTXSID50515391

2933990090

Characteristics

58.4

0.86

1.5±0.1 g/cm3

145°C

478.2±51.0 °C at 760 mmHg

243.0±30.4 °C

1.653

Safety Information

22-24/25

P264, P270, P301+P312, P330, P501

H302

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|Aggregated GHS information provided by 2 companies from 1 notifications to the ECHA C&L Inventory.

1-(3-CHLOROPROPYL)THEOBROMINE Use and Manufacturing

suzuki reaction

Computed Properties

Molecular Weight:256.69
XLogP3:0.9
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:256.0727034
Monoisotopic Mass:256.0727034
Topological Polar Surface Area:58.4
Heavy Atom Count:17
Complexity:338
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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