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Carebastine-d5 Methyl Ester

CAT: 0572-TRC-C183447-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C183447-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1190019-51-2
Synonyms
4-[4-[4-(Diphenylmethoxy-d5)-1-piperidinyl]-1-oxobutyl]-alpha,alpha-dimethyl-benzeneacetic Acid Methyl Ester
Hazard Statement
No Data Available; UN number: UN3082; Packing Group: III
Smiles
[2H]c1c([2H])c([2H])c(C(OC2CCN(CCCC(=O)c3ccc(cc3)C(C)(C)C(=O)OC)CC2)c4ccccc4)c([2H])c1[2H]
Molecular Formula
C33H34D5NO4
Molecular Weight
518.7
Shipping Conditions
Room Temperature

Chemical Information

Carebastine-d5 Methyl Ester
CAS Number1190019-51-2
PubChem CID46780188
IUPAC Namemethyl 2-methyl-2-[4-[4-[4-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]piperidin-1-yl]butanoyl]phenyl]propanoate
Molecular FormulaC33H39NO4
Molecular Weight518.7
XLogP6.3
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Heavy Atom Count38
Formal Charge0
Complexity705
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(C2=CC=CC=C2)OC3CCN(CC3)CCCC(=O)C4=CC=C(C=C4)C(C)(C)C(=O)OC)[2H])[2H]
InChI
InChI=1S/C33H39NO4/c1-33(2,32(36)37-3)28-18-16-25(17-19-28)30(35)15-10-22-34-23-20-29(21-24-34)38-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3/i4D,6D,7D,11D,12D
InChIKey
MSGNQXZBCGURTB-UAVBZTRNSA-N
Chemical Structure
2D Structure
2D structure of Carebastine-d5 Methyl Ester
CAS: 1190019-51-2
CID: 46780188
Formula: C33H39NO4
MW: 518.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight518.7
XLogP36.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Exact Mass518.31929246
Monoisotopic Mass518.31929246
Topological Polar Surface Area55.8 Ų
Heavy Atom Count38
Formal Charge0
Complexity705
Isotope Atom Count5
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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