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NSC305787 hydrochloride

CAT: 0127-BUP21779Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP21779Size:1 mg
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CAS Number
53868-26-1
Synonyms
(Rac) -NSC305787 hydrochloride
MDL Number
MFCD29924224
Purity
=98%
Smiles
Cl.OC(C1CCCCN1)c1cc(nc2c(Cl)cc(Cl)cc12)C12CC3CC(CC(C3)C1)C2

Chemical Information

NSC305787 (hydrochloride)
CAS Number53868-26-1
PubChem CID54607543
IUPAC Name[2-(1-adamantyl)-6,8-dichloroquinolin-4-yl]-piperidin-2-ylmethanol;hydrochloride
Molecular FormulaC25H31Cl3N2O
Molecular Weight481.9
Topological Polar Surface Area45.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity603
SMILES
C1CCNC(C1)C(C2=CC(=NC3=C2C=C(C=C3Cl)Cl)C45CC6CC(C4)CC(C6)C5)O.Cl
InChI
InChI=1S/C25H30Cl2N2O.ClH/c26-17-8-18-19(24(30)21-3-1-2-4-28-21)10-22(29-23(18)20(27)9-17)25-11-14-5-15(12-25)7-16(6-14)13-25;/h8-10,14-16,21,24,28,30H,1-7,11-13H2;1H
InChIKey
JQALIVSYOXLOBE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of NSC305787 (hydrochloride)
CAS: 53868-26-1
CID: 54607543
Formula: C25H31Cl3N2O
MW: 481.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight481.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass480.150197
Monoisotopic Mass480.150197
Topological Polar Surface Area45.2 Ų
Heavy Atom Count31
Formal Charge0
Complexity603
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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