1-(3-Chloropropyl)theobromine

• CAS: 74409-52-2
• Catalog Number: ACM74409522
• Category: Bromine Series
• Molecular Weight: 256.69
• Molecular Formula: C₁₀H₁₃ClN₄O₂
• Synonyms: 1-(3-Chloropropyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione
• IUPAC Name: 1-(3-chloropropyl)-3,7-dimethylpurine-2,6-dione
• Canonical SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCl
• InChI: InChI=1S/C10H13ClN4O2/c1-13-6-12-8-7(13)9(16)15(5-3-4-11)10(17)14(8)2/h6H,3-5H2,1-2H3
• InChI Key: JMOWKXFNJSTXBW-UHFFFAOYSA-N
• Boiling Point: 478.161ºC at 760 mmHg
• Melting Point: 145 °C
• Flash Point: 242.983ºC
• Density: 1.46g/cm³
• Appearance: white powder
• Complexity: 338
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 0
• Exact Mass: 256.0727034
• Heavy Atom Count: 17
• Hydrogen Bond Acceptor Count: 3
• Hydrogen Bond Donor Count: 0
• Monoisotopic Mass: 256.0727034
• Physical State: Solid
• Rotatable Bond Count: 3
• Safety Description: S22-S24/25
• Topological Polar Surface Area: 58.4 Ų