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13047-10-4 | 3-Pyrazolidinone, 4,4-bis(hydroxymethyl)-1-phenyl-
CAS No: 13047-10-4 Catalog No: AG000UHC MDL No:
Product Description
Catalog Number:
AG000UHC
Chemical Name:
3-Pyrazolidinone, 4,4-bis(hydroxymethyl)-1-phenyl-
CAS Number:
13047-10-4
Molecular Formula:
C11H14N2O3
Molecular Weight:
222.2405
IUPAC Name:
4,4-bis(hydroxymethyl)-1-phenylpyrazolidin-3-one
InChI:
InChI=1S/C11H14N2O3/c14-7-11(8-15)6-13(12-10(11)16)9-4-2-1-3-5-9/h1-5,14-15H,6-8H2,(H,12,16)
InChI Key:
AJKLCDRWGVLVSH-UHFFFAOYSA-N
SMILES:
OCC1(CO)CN(NC1=O)c1ccccc1
Properties
Complexity:
260
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.1g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
222.244g/mol
Monoisotopic Mass:
222.1g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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