3-bromo-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one - CAS 54738-70-4
Catalog: |
BB028808 |
Product Name: |
3-bromo-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one |
CAS: |
54738-70-4 |
Synonyms: |
3-bromo-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one; 3-bromo-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one |
IUPAC Name: | 3-bromo-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one |
Description: | 3-bromo-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one (CAS# 54738-70-4) is a useful research chemical. |
Molecular Weight: | 229.037 |
Molecular Formula: | C6H5BrN4O |
Canonical SMILES: | CN1C2=C(C(=O)NC=N2)C(=N1)Br |
InChI: | InChI=1S/C6H5BrN4O/c1-11-5-3(4(7)10-11)6(12)9-2-8-5/h2H,1H3,(H,8,9,12) |
InChI Key: | MODBUWPKWKQQDO-UHFFFAOYSA-N |
LogP: | 0.41910 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 244 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 227.96467 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 227.96467 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 59.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.4 |
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