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n,5-diethyl-n-(2-methylprop-2-en-1-yl)furan-2-carboxamide structure
n,5-diethyl-n-(2-methylprop-2-en-1-yl)furan-2-carboxamide structure

n,5-diethyl-n-(2-methylprop-2-en-1-yl)furan-2-carboxamide

Iupac Name:(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
CAS No.: 84624-17-9
Molecular Weight:339.391
Modify Date.: 2022-02-23 11:11
1. Names and Identifiers
1.1 Name
n,5-diethyl-n-(2-methylprop-2-en-1-yl)furan-2-carboxamide
1.2 Synonyms

MCULE-7559031270 MOLPORT-020-111-317 Z367879918 ZINC46435981

1.3 CAS No.
84624-17-9
1.4 CID
1549479
1.5 Molecular Formula
C16H24N6OS (isomer)
1.6 Inchi
InChI=1S/C20H21NO4/c1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23)/t18-/m1/s1
1.7 InChkey
UGNIYGNGCNXHTR-GOSISDBHSA-N
1.8 Canonical Smiles
CC(C)C(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
1.9 Isomers Smiles
CC(C)[C@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
2. Properties
3.1 Melting point
143-144℃
3.1 Precise Quality
339.14700
3.1 PSA
75.63000
3.1 logP
4.02520
3. Safety and Handling
4.1 Safety Statements
S22;S24/25
4.1 RIDADR
OTH
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight: 339.391g/mol
  • Molecular Formula: C16H24N6OS
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4
  • Exact Mass: 339.14705815
  • Monoisotopic Mass: 339.14705815
  • Complexity: 470
  • Rotatable Bond Count: 6
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 75.6
  • Heavy Atom Count: 25
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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