Quinmerac-13C6

CAT: 0024-sc-219694Size: 2.5 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-219694Size:2.5 mg

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CAS Number

1185039-71-7

Chemical Information

Quinmerac-13C6

CAS Number	1185039-71-7
PubChem CID	46782831
IUPAC Name	7-chloro-3-methylquinoline-8-carboxylic acid
Molecular Formula	C11H8ClNO2
Molecular Weight	227.59
XLogP	2.7
Topological Polar Surface Area	50.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	15
Formal Charge	0
Complexity	259

SMILES

CC1=C[13C]2=[13C]([13C](=[13C]([13CH]=[13CH]2)Cl)C(=O)O)N=C1

InChI

InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)/i2+1,3+1,7+1,8+1,9+1,10+1

InChIKey

ALZOLUNSQWINIR-KIHIGKDESA-N

Chemical Structure

2D Structure

CAS: 1185039-71-7

CID: 46782831

Formula: C11H8ClNO2

MW: 227.59

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	227.59
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	227.0444852
Monoisotopic Mass	227.0444852
Topological Polar Surface Area	50.2 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	259
Isotope Atom Count	6
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
TRC-Q696502-5MG	Quinmerac-13C6
90717-03-6	QUINMERAC
CS-K-00323	Quinmerac metabolite BH 518-4
TRC-Q696510-250MG	2-Hydroxy-3-methyl Quinmerac
TRC-Q696505-25MG	Quinmerac-3,8-dicarboxylic Acid (>90%)
TMIJ-0153-01	Dapagliflozin-13C6 (glucitol-13C6)
AR-C07088-01	Chidamide-13C6 (Tucidinostat-13C6)
AR-S09322-01	Sulfamerazine-13C6 (phenyl-13C6)
AR-D01688-01	Dichlorphenamide-13C6 (Diclofenamide-13C6)
CS-I-00438	Menaquinone-7-[13C6] (MK7-[13C6])