Riluzole-13C,15N2

CAT: 0926-QYB55203-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-QYB55203-01Size:1 mg

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CAS Number

1215552-03-6

MDL Number

MFCD09841251

Smiles

C1=CC2=C (C=C1OC (F) (F) F) SC (=N2) N

Molecular Formula

C8H5F3N2OS

Molecular Weight

237.18 g/mol

Controlled

Chemical Information

Riluzole-13C,15N2

CAS Number	1215552-03-6
PubChem CID	45040372
IUPAC Name	6-(trifluoromethoxy)-1,3-benzothiazol-2-(15N)amine
Molecular Formula	C8H5F3N2OS
Molecular Weight	237.18
XLogP	3.6
Topological Polar Surface Area	76.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Heavy Atom Count	15
Formal Charge	0
Complexity	238

SMILES

C1=CC2=C(C=C1OC(F)(F)F)S[13C](=[15N]2)[15NH2]

InChI

InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)/i7+1,12+1,13+1

InChIKey

FTALBRSUTCGOEG-VUJIMZNRSA-N

Chemical Structure

2D Structure

CAS: 1215552-03-6

CID: 45040372

Formula: C8H5F3N2OS

MW: 237.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	237.18
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	237.00489307
Monoisotopic Mass	237.00489307
Topological Polar Surface Area	76.4 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	238
Isotope Atom Count	3
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
SYB22085-01	Nitrofurazone-13C,15N2
FC31851-01	Cefdinir-15N2,13C
PXB42358-01	5-Fluorouracil-13C,15N2
FS137510-01	Semicarbazide-13C,15N2 Hydrochloride
KFB17980-01	2-Nitrobenzaldehyde semicarbazone 13C,15N2
KGA55255-01	Lamivudine-13C,15N2 S-oxide
FR27733-01	Riluzole
CIA40684	Uridine- 13C9, 15N2
CFB96985-01	Riluzole 5-trifluoromethoxy isomer
BR164340	Riluzole - Bio-X TM

Catalog	Name
T37608	Riluzole-13C,15N2
AR-R01613-01	Riluzole-13C-15N2
R2031-72K	Riluzole-13C,15N2 (6- (Trifluoromethoxy) -2-benzothiazolamine-13C,15N2)
TRC-H953332-25MG	N-Hydroxy Riluzole-13C,15N2
MBS6105478-01	Riluzole-13C,15N2 (6-(Trifluoromethoxy)-2-benzothiazolamine-13C,15N2)
459168-01	N-Hydroxy Riluzole O-β-D-Glucuronide-13C,15N2
TRC-H953672-25MG	N-Hydroxy Riluzole O-beta-D-Glucuronide-13C,15N2
D1814-10	Debrisoquin-13C,15N2 (3,4-Dihydro-2 (1H) -isoquinolinecarboximidamide-13C,15N2, Debrisoquine-13C,15N2, Isocaramidine-13C,15N2)
MBS6030260-01	Debrisoquin-13C,15N2 (3,4-Dihydro-2(1H)-isoquinolinecarboximidamide-13C,15N2, Debrisoquine-13C,15N2, Isocaramidine-13C,15N2)
AR-C07192-01	Chlorothiazide-13C,15N2 (Hydrochlorothiazide EP Impurity A-13C,15N2)