(2S)-Chroman-2-carboxylic Acid - CAS 83780-46-5

Catalog:	BB069657
Product Name:	(2S)-Chroman-2-carboxylic Acid
CAS:	83780-46-5
Synonyms:	(2S)-3,4-Dihydro-2H-1-benzopyran-2-carboxylic Acid; (2S)-3,4-Dihydro-2H-chromene-2-carboxylic Acid

Technical Data

IUPAC Name:	(2S)-3,4-dihydro-2H-chromene-2-carboxylic acid
Description:	(2S)-Chroman-2-carboxylic Acid is a chroman-2-carboxamide derivative that exhibits high and selective affinity for the opioid receptor. Also, it is derived from (S)-9-Hydroxy Risperidone-d4 (H953362), which is the S-enantiomer metabolite of Risperidone (R525000), a combined serotonin (5-HT2) and dopamine (D2) receptor antagonist.
Molecular Weight:	178.18
Molecular Formula:	C10H10O3
Canonical SMILES:	C1CC2=CC=CC=C2OC1C(=O)O
InChI:	InChI=1S/C10H10O3/c11-10(12)9-6-5-7-3-1-2-4-8(7)13-9/h1-4,9H,5-6H2,(H,11,12)/t9-/m0/s1
InChI Key:	SFLFCQJQOIZMHF-VIFPVBQESA-N
Melting Point:	75-82°C
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	White to Off-White Solid
Storage:	-20°C Freezer, Under inert atmosphere
References:	Chu, G., et al. Bioorg. Med. Chem. Lett., 15, 5114-5119 (2005); Tiberghien, F., et al. Anticancer Drugs, 7, 568 (1996), Kansy, M., et al. J. Med. Chem., 41, 1007 (1998), Kerns, E., et al. J. Pharm. Sci., 90, 1838 (2001), Kerr, K., et al. J. Biol. Chem., 276, 8657 (2001), Doran, A., et al. Drug Metab. Dispos., 33, 165 (2005).

Complexity:	202
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	178.062994177
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	178.062994177
Rotatable Bond Count:	1
Topological Polar Surface Area:	46.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9