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Draflazine

CAT: 0013-GTR19203404-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203404-01Size:25 mg
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Description
Draflazine
CAS Number
120770-34-5
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
C (CCCCN1CC (C (N) =O) N (CC (NC2=C (Cl) C=C (N) C=C2Cl) =O) CC1) (C3=CC=C (F) C=C3) C4=CC=C (F) C=C4
Molecular Formula
C30H33Cl2F2N5O2
Molecular Weight
604.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Draflazine

a nucleoside transport inhibitor; has cardioprotective effect; draflazine is the (-)-enantiomer; R 88016 is the (+)-enantiomer

CAS Number120770-34-5
PubChem CID60849
IUPAC Name1-[2-(4-amino-2,6-dichloroanilino)-2-oxoethyl]-4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide
Molecular FormulaC30H33Cl2F2N5O2
Molecular Weight604.5
XLogP5.4
Topological Polar Surface Area105
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count41
Formal Charge0
Complexity810
SMILES
C1CN(C(CN1CCCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C(=O)N)CC(=O)NC4=C(C=C(C=C4Cl)N)Cl
InChI
InChI=1S/C30H33Cl2F2N5O2/c31-25-15-23(35)16-26(32)29(25)37-28(40)18-39-14-13-38(17-27(39)30(36)41)12-2-1-3-24(19-4-8-21(33)9-5-19)20-6-10-22(34)11-7-20/h4-11,15-16,24,27H,1-3,12-14,17-18,35H2,(H2,36,41)(H,37,40)
InChIKey
IWMYIWLIESDFRZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Draflazine
CAS: 120770-34-5
CID: 60849
Formula: C30H33Cl2F2N5O2
MW: 604.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight604.5
XLogP35.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass603.1979370
Monoisotopic Mass603.1979370
Topological Polar Surface Area105 Ų
Heavy Atom Count41
Formal Charge0
Complexity810
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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