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Bedaquinoline impurity 2

CAT: 0804-HY-I1100-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-I1100-03Size:10 mg
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Description
Bedaquinoline impurity 2 is an impurity of Bedaquinoline.
CAS Number
654653-95-9
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Drug Intermediate
Related Pathways
Others
Applications
Neuroscience-Neuromodulation
Field of Research
Others
Purity
98.81
Smiles
BrC1=CC=C(N=C(OC)C([C@@H](C2=CC=CC=C2)[C@@](C3=CC4=C(C=CC=C4)C=C3)(O)CCN(C)C)=C5)C5=C1
Molecular Formula
C32H31BrN2O2
Molecular Weight
555.50
Precautions
H302, H315, H319, H335
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-2-yl)-1-phenylbutan-2-ol
CAS Number654653-95-9
PubChem CID118796327
IUPAC Name(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-2-yl-1-phenylbutan-2-ol
Molecular FormulaC32H31BrN2O2
Molecular Weight555.5
XLogP7.2
Topological Polar Surface Area45.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity715
SMILES
CN(C)CC[C@@](C1=CC2=CC=CC=C2C=C1)([C@H](C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O
InChI
InChI=1S/C32H31BrN2O2/c1-35(2)18-17-32(36,26-14-13-22-9-7-8-12-24(22)19-26)30(23-10-5-4-6-11-23)28-21-25-20-27(33)15-16-29(25)34-31(28)37-3/h4-16,19-21,30,36H,17-18H2,1-3H3/t30-,32-/m1/s1
InChIKey
SCSHFWQKWPLNEB-XLJNKUFUSA-N
Chemical Structure
2D Structure
2D structure of (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-2-yl)-1-phenylbutan-2-ol
CAS: 654653-95-9
CID: 118796327
Formula: C32H31BrN2O2
MW: 555.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight555.5
XLogP37.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass554.15689
Monoisotopic Mass554.15689
Topological Polar Surface Area45.6 Ų
Heavy Atom Count37
Formal Charge0
Complexity715
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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