PD-404182

CAT: 1596-AR-B06813-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-B06813-02Size:25 Units

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

72596-74-8

Molecular Formula

C11H11N3S

Molecular Weight

217.29

API Name

Benzothiadiazine

Chemical Information

PD 404,182

CAS Number	72596-74-8
PubChem CID	6603967
IUPAC Name	3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine
Molecular Formula	C11H11N3S
Molecular Weight	217.29
XLogP	1.9
Topological Polar Surface Area	64.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	15
Formal Charge	0
Complexity	313

SMILES

C1CN=C2C3=CC=CC=C3SC(=N)N2C1

InChI

InChI=1S/C11H11N3S/c12-11-14-7-3-6-13-10(14)8-4-1-2-5-9(8)15-11/h1-2,4-5,12H,3,6-7H2

InChIKey

JNENSSREQFBZGT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 72596-74-8

CID: 6603967

Formula: C11H11N3S

MW: 217.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	217.29
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	217.06736854
Monoisotopic Mass	217.06736854
Topological Polar Surface Area	64.8 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	313
Isotope Atom Count	0
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
AR-P01321-01	PD 173074
AR-P01320-01	PD 0325901
AR-P29507-01	Pregabalin Impurity PD 0312236 and PD 0312237 (mixture)
AR-P29605-01	Pregabalin Impurity - Mixture of PD 0224377 and PD 0310806
AR-P29603-01	Pregabalin Impurity - Mixture of PD 312236 and PD 312237
AR-P02756-01	Pregabalin Impurity PD 0312236
AR-P02757-01	Pregabalin Impurity PD 0312237
AR-P02758-01	Pregabalin Impurity PD 0224378
AR-P29864-01	Pregabalin Impurity PD 0312236 and Pregabalin Impurity PD 0312237 (Mixture of Tautomeric Isomers)