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BTZ043

CAT: 0498-bs-6578C-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-6578C-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1161233-85-7
Conjugation
Unconjugated
Purity
98
Buffer
Powder
Solubility
Soluble in DMSO, not in water
Smiles
C[C@H]1COC2(CCN(CC2)C2=NC(=O)C3C=C(C=C(C=3S2)[N+]([O-])=O)C(F)(F)F)O1
Molecular Formula
C17 H16 F3 N3 O5 S
Molecular Weight
431.39
InChI
InChI=1S/C17H16F3N3O5S/c1-9-8-27-16 (28-9) 2-4-22 (5-3-16) 15-21-14 (24) 11-6-10 (17 (18,19) 20) 7-12 (23 (25) 26) 13 (11) 29-15/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1
Storage Conditions
Store in dry, dark place at -20C for 1 year.
Shelf Life
1 year
Appearance
Solid Power

Chemical Information

2-((2S)-2-Methyl-1,4-dioxa-8-azaspiro(4.5)dec-8-yl)-8-nitro-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one
CAS Number1161233-85-7
PubChem CID42609849
IUPAC Name2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
Molecular FormulaC17H16F3N3O5S
Molecular Weight431.4
XLogP2.9
Topological Polar Surface Area122
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count1
Heavy Atom Count29
Formal Charge0
Complexity720
SMILES
C[C@H]1COC2(O1)CCN(CC2)C3=NC(=O)C4=C(S3)C(=CC(=C4)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C17H16F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1
InChIKey
GTUIRORNXIOHQR-VIFPVBQESA-N
Chemical Structure
2D Structure
2D structure of 2-((2S)-2-Methyl-1,4-dioxa-8-azaspiro(4.5)dec-8-yl)-8-nitro-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one
CAS: 1161233-85-7
CID: 42609849
Formula: C17H16F3N3O5S
MW: 431.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight431.4
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count1
Exact Mass431.07627628
Monoisotopic Mass431.07627628
Topological Polar Surface Area122 Ų
Heavy Atom Count29
Formal Charge0
Complexity720
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
B1206-25BTZ043
M17691-01BTZ043 Racemate
HY-13579A-01BTZ043 (Racemate)
HY-13579R-01BTZ043 (Standard)
A21263-25BTZ043 25mg
A21263-10BTZ043 10mg

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