| CAS Number | 1007460-61-8 |
| Catalog Number | AG01A7WC(AGN-PC-0WO3N3) |
| Chemical Name | 2-(trimethyl-1H-pyrazol-4-yl)propanoic acid |
| IUPAC Name | 2-(1,3,5-trimethylpyrazol-4-yl)propanoic acid |
| InChI | InChI=1S/C9H14N2O2/c1-5(9(12)13)8-6(2)10-11(4)7(8)3/h5H,1-4H3,(H,12,13) |
| InChI Key | UBOCNRCAXLMAIU-UHFFFAOYSA-N |
| MDL Number | MFCD08700816 |
| Molecular Formula | C9H14N2O2 |
| Molecular Weight | 182.2197 |
| SMILES | CC(C1=C(C)N(C)N=C1C)C(O)=O |
| Synonyms | 2-(trimethyl-1H-pyrazol-4-yl)propanoic acid,
2-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoic acid,
1007460-61-8,
CTK7I4089,
AKOS003673132,
AKOS017449719,
MCULE-6707001322,
NE52920,
EN300-59983,
Z969559850,
AC1Q1LG4,
|
| Complexity | 208 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 182.105528g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 182.22g/mol |
| Monoisotopic Mass | 182.105528g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1Ų |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number