| CAS Number | 953891-08-2 |
| Catalog Number | AG019U8S |
| Chemical Name | 6-Cyclopropyl-3-neopentylisoxazolo[5,4-b]pyridine-4-carboxylic acid |
| IUPAC Name | 6-cyclopropyl-3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid |
| InChI | InChI=1S/C15H18N2O3/c1-15(2,3)7-11-12-9(14(18)19)6-10(8-4-5-8)16-13(12)20-17-11/h6,8H,4-5,7H2,1-3H3,(H,18,19) |
| InChI Key | MQZMLRYIWKKXPJ-UHFFFAOYSA-N |
| MDL Number | MFCD09734929 |
| Molecular Formula | C15H18N2O3 |
| Molecular Weight | 274.3150 |
| SMILES | CC(CC1C2=C(N=C(C3CC3)C=C2C(O)=O)ON=1)(C)C |
| Synonyms | 6-cyclopropyl-3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid,
953891-08-2,
6-cyclopropyl-3-neopentylisoxazolo[5,4-b]pyridine-4-carboxylic acid,
AC1Q1MIC,
SCHEMBL17267959,
CTK7I7091,
ZINC22211907,
AKOS000143175,
MCULE-7364072978,
NE34278,
EN300-40945,
|
| Complexity | 389 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 274.132g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 274.32g/mol |
| Monoisotopic Mass | 274.132g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 76.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number