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CI-1044

CAT: 0607-BA8203-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA8203-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
197894-84-1
Form
A solid
Molecular Formula
C23H19N5O2
Molecular Weight
397.43
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

CI 1044

inhibits PDE4; structure in first source

CAS Number197894-84-1
PubChem CID9843744
IUPAC NameN-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyridine-3-carboxamide
Molecular FormulaC23H19N5O2
Molecular Weight397.4
XLogP2
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity704
SMILES
C1CN2C(=O)[C@@H](N=C(C3=CC(=CC1=C32)N)C4=CC=CC=C4)NC(=O)C5=CN=CC=C5
InChI
InChI=1S/C23H19N5O2/c24-17-11-15-8-10-28-20(15)18(12-17)19(14-5-2-1-3-6-14)26-21(23(28)30)27-22(29)16-7-4-9-25-13-16/h1-7,9,11-13,21H,8,10,24H2,(H,27,29)/t21-/m0/s1
InChIKey
XGXOSJSGDNPEEF-NRFANRHFSA-N
Chemical Structure
2D Structure
2D structure of CI 1044
CAS: 197894-84-1
CID: 9843744
Formula: C23H19N5O2
MW: 397.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.4
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass397.15387487
Monoisotopic Mass397.15387487
Topological Polar Surface Area101 Ų
Heavy Atom Count30
Formal Charge0
Complexity704
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

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