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AZD9898

CAT: 0013-GTR19203978-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203978-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
AZD9898
CAS Number
2042347-69-1
Product Name Alternative
AZD 9898, AZD9898, AZD-9898, Leukotriene Receptor, leukotriene C4 (LTC4), LeukotrieneReceptor, LTC4S
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Purity
98.27% (May vary between batches)
Solubility
DMSO:225 mg/mL (491.45 mM)
Smiles
COc1nc (cnc1C (=O) [C@H]1C[C@@H]1C (O) =O) N (CC (C) (C) F) c1cc (Cl) c (F) cc1F
Molecular Formula
C20H19ClF3N3O4
Molecular Weight
457.83
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(1S,2S)-2-({5-[(5-Chloro-2,4-difluorophenyl)(2-fluoro-2-methylpropyl)amino]-3-methoxypyrazin-2-yl}carbonyl)cyclopropanecarboxylic acid
CAS Number2042347-69-1
PubChem CID122670110
IUPAC Nametrans-(1S,2S)-2-[5-(5-chloro-2,4-difluoro-N-(2-fluoro-2-methylpropyl)anilino)-3-methoxypyrazine-2-carbonyl]cyclopropane-1-carboxylic acid
Molecular FormulaC20H19ClF3N3O4
Molecular Weight457.8
XLogP3.5
Topological Polar Surface Area92.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity688
SMILES
CC(C)(CN(C1=CC(=C(C=C1F)F)Cl)C2=CN=C(C(=N2)OC)C(=O)[C@H]3C[C@@H]3C(=O)O)F
InChI
InChI=1S/C20H19ClF3N3O4/c1-20(2,24)8-27(14-5-11(21)12(22)6-13(14)23)15-7-25-16(18(26-15)31-3)17(28)9-4-10(9)19(29)30/h5-7,9-10H,4,8H2,1-3H3,(H,29,30)/t9-,10-/m0/s1
InChIKey
RVMWIVNHZMXEHS-UWVGGRQHSA-N
Chemical Structure
2D Structure
2D structure of (1S,2S)-2-({5-[(5-Chloro-2,4-difluorophenyl)(2-fluoro-2-methylpropyl)amino]-3-methoxypyrazin-2-yl}carbonyl)cyclopropanecarboxylic acid
CAS: 2042347-69-1
CID: 122670110
Formula: C20H19ClF3N3O4
MW: 457.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight457.8
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass457.1016183
Monoisotopic Mass457.1016183
Topological Polar Surface Area92.6 Ų
Heavy Atom Count31
Formal Charge0
Complexity688
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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