3-(2-Oxo-1,3-diazinan-1-yl)benzoic Acid - CAS 1140242-88-1

Catalog:	BB058422
Product Name:	3-(2-Oxo-1,3-diazinan-1-yl)benzoic Acid
CAS:	1140242-88-1
Synonyms:	3-(2-oxo-1,3-diazinan-1-yl)benzoic acid; 3-(2-oxo-1,3-diazinan-1-yl)benzoicacid

Technical Data

IUPAC Name:	3-(2-oxo-1,3-diazinan-1-yl)benzoic acid
Description:	3-(2-Oxo-1,3-diazinan-1-yl)benzoic Acid has 1,3-Propyleneurea (CAS#: 1852-17-1) in its chemical structure; is used in preparation of Amides for generating a trigeminal sensory effect.
Molecular Weight:	220.22
Molecular Formula:	C11H12N2O3
Canonical SMILES:	C1CNC(=O)N(C1)C2=CC=CC(=C2)C(=O)O
InChI:	InChI=1S/C11H12N2O3/c14-10(15)8-3-1-4-9(7-8)13-6-2-5-12-11(13)16/h1,3-4,7H,2,5-6H2,(H,12,16)(H,14,15)
InChI Key:	TWIMAQLGJSZRPW-UHFFFAOYSA-N
References:	Ongouta, J., et al. PCT Int. Appl., (2019).

Complexity:	293
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	220.08479225
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	220.08479225
Rotatable Bond Count:	2
Topological Polar Surface Area:	69.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8