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Ro 41-1049 hydrochloride

CAT: 0013-GTR19203175-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203175-01Size:2 mg
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Description
Ro 41-1049 hydrochloride
CAS Number
127917-66-2
Field of Research
Metabolism Research, Neuroscience
Smiles
Cl.O=C (NCCN) C=1N=CSC1C=2C=CC=C (F) C2
Molecular Formula
C12H13ClFN3OS
Molecular Weight
301.77
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

RO-41-1049 hydrochloride
CAS Number127917-66-2
PubChem CID5311308
IUPAC NameN-(2-aminoethyl)-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
Molecular FormulaC12H13ClFN3OS
Molecular Weight301.77
Topological Polar Surface Area96.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count19
Formal Charge0
Complexity292
SMILES
C1=CC(=CC(=C1)F)C2=C(N=CS2)C(=O)NCCN.Cl
InChI
InChI=1S/C12H12FN3OS.ClH/c13-9-3-1-2-8(6-9)11-10(16-7-18-11)12(17)15-5-4-14;/h1-3,6-7H,4-5,14H2,(H,15,17);1H
InChIKey
RRNSPXUFTKJIEZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of RO-41-1049 hydrochloride
CAS: 127917-66-2
CID: 5311308
Formula: C12H13ClFN3OS
MW: 301.77
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight301.77
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass301.0451891
Monoisotopic Mass301.0451891
Topological Polar Surface Area96.3 Ų
Heavy Atom Count19
Formal Charge0
Complexity292
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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