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Clencyclohexerol-d10

CAT: 0572-TRC-C572502-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C572502-1MGSize:1 mg
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CAS Number
1346599-61-8
Synonyms
4-Amino-3,5-dichloro-α-[[(4-hydroxycyclohexyl-d10)amino]methyl]benzenemethanol;
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
OC1([2H])C([2H])([2H])C([2H])([2H])C(NCC(O)C2=CC(Cl)=C(N)C(Cl)=C2)([2H])C([2H])([2H])C1([2H])[2H]
Molecular Formula
C14H10D10Cl2N2O2
Molecular Weight
329.29
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Clencyclohexerol-d10
CAS Number1346599-61-8
PubChem CID71314891
IUPAC Name4-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexan-1-ol
Molecular FormulaC14H20Cl2N2O2
Molecular Weight329.3
XLogP1.9
Topological Polar Surface Area78.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity289
SMILES
[2H]C1(C(C(C(C(C1([2H])NCC(C2=CC(=C(C(=C2)Cl)N)Cl)O)([2H])[2H])([2H])[2H])([2H])O)([2H])[2H])[2H]
InChI
InChI=1S/C14H20Cl2N2O2/c15-11-5-8(6-12(16)14(11)17)13(20)7-18-9-1-3-10(19)4-2-9/h5-6,9-10,13,18-20H,1-4,7,17H2/i1D2,2D2,3D2,4D2,9D,10D
InChIKey
DKFLKXDTRUWFDL-AJHFZFCKSA-N
Chemical Structure
2D Structure
2D structure of Clencyclohexerol-d10
CAS: 1346599-61-8
CID: 71314891
Formula: C14H20Cl2N2O2
MW: 329.3
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight329.3
XLogP31.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass328.1529507
Monoisotopic Mass328.1529507
Topological Polar Surface Area78.5 Ų
Heavy Atom Count20
Formal Charge0
Complexity289
Isotope Atom Count10
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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