1-(3-Chloropropyl)theobromine

C₁₀H₁₃ClN₄O₂CAS 74409-52-2256.69 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₃ClN₄O₂
Molar mass: 256.69 g/mol
Exact mass: 256.0727 Da
logP: 0.06Crippen estimate
Polar surface area: 61.8 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

74409-52-2

SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCl

InChIKey

JMOWKXFNJSTXBW-UHFFFAOYSA-N

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

Weigh it out

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Names and synonyms

1 names

1-(3-Chloropropyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

Work with 1-(3-Chloropropyl)theobromine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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