3-(7-(3,4-Dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanoic acid - CAS 1018052-45-3
Catalog: |
BB052917 |
Product Name: |
3-(7-(3,4-Dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanoic acid |
CAS: |
1018052-45-3 |
Synonyms: |
3-[7-(3,4-dimethoxyphenyl)-8-hydro-1,2,4-triazolo[1,5-a]pyrimidin-2-yl]propanoic acid |
IUPAC Name: | 3-[7-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid |
Molecular Weight: | 328.32 |
Molecular Formula: | C16H16N4O4 |
Canonical SMILES: | COC1=C(C=C(C=C1)C2=CC=NC3=NC(=NN23)CCC(=O)O)OC |
InChI: | InChI=1S/C16H16N4O4/c1-23-12-4-3-10(9-13(12)24-2)11-7-8-17-16-18-14(19-20(11)16)5-6-15(21)22/h3-4,7-9H,5-6H2,1-2H3,(H,21,22) |
InChI Key: | SEMUTAVGHJZIJY-UHFFFAOYSA-N |
Purity: | 95% |
Density: | 1.4±0.1 g/cm3 |
Complexity: | 438 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 328.117155 |
Formal Charge: | 0 |
Heavy Atom Count: | 24 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 328.117155 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 98.8 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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