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Compound 34387-89-8

CAT: 0931-TPL0074-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-TPL0074-01Size:100 mg
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CAS Number
34387-89-8
Purity
0.9806
Bioactivity
Compound 34387-89-8, with CAS No. 34387-89-8, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound 34387-89-8 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
Smiles
CC(C)(C)OC(=O)NN1C(=O)c2ccccc2C1=O
Molecular Formula
C13H14N2O4
Molecular Weight
262.265
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)(tert-butoxy)formamide
CAS Number34387-89-8
PubChem CID801162
IUPAC Nametert-butyl N-(1,3-dioxoisoindol-2-yl)carbamate
Molecular FormulaC13H14N2O4
Molecular Weight262.26
XLogP1.8
Topological Polar Surface Area75.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count19
Formal Charge0
Complexity389
SMILES
CC(C)(C)OC(=O)NN1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C13H14N2O4/c1-13(2,3)19-12(18)14-15-10(16)8-6-4-5-7-9(8)11(15)17/h4-7H,1-3H3,(H,14,18)
InChIKey
IOPZBVFVFPPDSC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)(tert-butoxy)formamide
CAS: 34387-89-8
CID: 801162
Formula: C13H14N2O4
MW: 262.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight262.26
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass262.09535693
Monoisotopic Mass262.09535693
Topological Polar Surface Area75.7 Ų
Heavy Atom Count19
Formal Charge0
Complexity389
Isotope Atom Count0
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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