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rac Lafutidine-d10

CAT: 0572-TRC-L168502-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-L168502-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1795136-26-3
Hazard Statement
No Data Available
Smiles
[2H]C1([2H])N(Cc2ccnc(OC\C=C/CNC(=O)CS(=O)Cc3occc3)c2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
Molecular Formula
C22 D10 H19 N3 O4 S
Molecular Weight
441.61
InChI
InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2-/i1D2,3D2,4D2,11D2,12D2
Additionnal Information
IUPAC name: N-[(Z)-4-[4-[(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)methyl]pyridin-2-yl]oxybut-2-enyl]-2-(furan-2-ylmethylsulfinyl)acetamide
Shipping Conditions
Room Temperature

Chemical Information

Lafutidine-d10
CAS Number1795136-26-3
PubChem CID71749716
IUPAC NameN-[(Z)-4-[[4-[(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]-2-(furan-2-ylmethylsulfinyl)acetamide
Molecular FormulaC22H29N3O4S
Molecular Weight441.6
XLogP1.4
Topological Polar Surface Area104
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count30
Formal Charge0
Complexity569
SMILES
[2H]C1(C(C(N(C(C1([2H])[2H])([2H])[2H])CC2=CC(=NC=C2)OC/C=C\CNC(=O)CS(=O)CC3=CC=CO3)([2H])[2H])([2H])[2H])[2H]
InChI
InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2-/i1D2,3D2,4D2,11D2,12D2
InChIKey
KMZQAVXSMUKBPD-QKXIEJTGSA-N
Chemical Structure
2D Structure
2D structure of Lafutidine-d10
CAS: 1795136-26-3
CID: 71749716
Formula: C22H29N3O4S
MW: 441.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.6
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass441.25064505
Monoisotopic Mass441.25064505
Topological Polar Surface Area104 Ų
Heavy Atom Count30
Formal Charge0
Complexity569
Isotope Atom Count10
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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