| CAS Number | 733762-44-2 |
| Catalog Number | AG019I8I |
| Chemical Name | 3-(2-methylpropyl)-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid |
| IUPAC Name | 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylic acid |
| InChI | InChI=1S/C13H14N2O3/c1-8(2)7-15-12(16)10-6-4-3-5-9(10)11(14-15)13(17)18/h3-6,8H,7H2,1-2H3,(H,17,18) |
| InChI Key | YVGKYKHSFHRXNV-UHFFFAOYSA-N |
| MDL Number | MFCD03985194 |
| Molecular Formula | C13H14N2O3 |
| Molecular Weight | 246.2619 |
| SMILES | CC(CN1C(=O)C2=C(C=CC=C2)C(C(O)=O)=N1)C |
| Synonyms | 3-(2-methylpropyl)-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid,
733762-44-2,
3-Isobutyl-4-oxo-3,4-dihydro-phthalazine-1-carboxylic acid,
3-Isobutyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid,
AC1M7DDX,
AC1Q1PML,
CTK6A8469,
ZINC3324549,
AKOS000116529,
MCULE-8540843505,
NE32268,
EN300-05977,
Z53833102,
3-(2-methylpropyl)-4-oxophthalazine-1-carboxylic acid,
CID2440042,
3-(2-methylpropyl)-4-oxo-phthalazine-1-carboxylic Acid,
|
| Complexity | 390 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 246.1g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 246.266g/mol |
| Monoisotopic Mass | 246.1g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 70A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number