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Suberanilic Acid-d5

CAT: 0572-TRC-S688652-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S688652-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1217115-53-1
Synonyms
8-Oxo-8-(phenylamino)octanoic Acid-d5
Hazard Statement
No Data Available
Smiles
[2H]c1c([2H])c([2H])c(NC(=O)CCCCCCC(=O)O)c([2H])c1[2H]
Molecular Formula
C14H14D5NO3
Molecular Weight
254.34
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Suberanilic Acid-d5
CAS Number1217115-53-1
PubChem CID46782945
IUPAC Name8-oxo-8-(2,3,4,5,6-pentadeuterioanilino)octanoic acid
Molecular FormulaC14H19NO3
Molecular Weight254.34
XLogP2.6
Topological Polar Surface Area66.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Heavy Atom Count18
Formal Charge0
Complexity260
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])NC(=O)CCCCCCC(=O)O)[2H])[2H]
InChI
InChI=1S/C14H19NO3/c16-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(17)18/h3-5,8-9H,1-2,6-7,10-11H2,(H,15,16)(H,17,18)/i3D,4D,5D,8D,9D
InChIKey
PAXDAFSGJPGLGR-YQYLVRRTSA-N
Chemical Structure
2D Structure
2D structure of Suberanilic Acid-d5
CAS: 1217115-53-1
CID: 46782945
Formula: C14H19NO3
MW: 254.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight254.34
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Exact Mass254.16787720
Monoisotopic Mass254.16787720
Topological Polar Surface Area66.4 Ų
Heavy Atom Count18
Formal Charge0
Complexity260
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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