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2-Thiophenemethanamine, 4-(3-amino-1-propyn-1-yl)-N,N-diethyl- structure
2-Thiophenemethanamine, 4-(3-amino-1-propyn-1-yl)-N,N-diethyl- structure

2-Thiophenemethanamine, 4-(3-amino-1-propyn-1-yl)-N,N-diethyl-

Iupac Name:(3S)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid
CAS No.: 181289-34-9
Molecular Weight:187.23618
Modify Date.: 2022-05-10 21:35
1. Names and Identifiers
1.1 Name
2-Thiophenemethanamine, 4-(3-amino-1-propyn-1-yl)-N,N-diethyl-
1.2 CAS No.
181289-34-9
1.3 CID
22871591
1.4 Molecular Formula
C13H17BrO (isomer)
1.5 Inchi
InChI=1S/C9H17NO3/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13)/t7-/m0/s1
1.6 InChkey
NPDKTSLVWGFPQG-ZETCQYMHSA-N
1.7 Canonical Smiles
CC(C)CC(CC(=O)N)CC(=O)O
1.8 Isomers Smiles
CC(C)C[C@@H](CC(=O)N)CC(=O)O
2. Properties
3.1 Precise Quality
187.12100
3.1 PSA
80.39
3.1 logP
2.14850
3. Computational chemical data
  • Molecular Weight: 187.23618g/mol
  • Molecular Formula: C13H17BrO
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0.7
  • Exact Mass: 187.12084340
  • Monoisotopic Mass: 187.12084340
  • Complexity: 189
  • Rotatable Bond Count: 6
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 80.4
  • Heavy Atom Count: 13
  • 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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Hexanoicacid, 3-(2-amino-2-oxoethyl)-5-methyl-, (3S)-
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2014/04/25
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Hexanoicacid, 3-(2-amino-2-oxoethyl)-5-methyl-, (3S)-
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2010/12/18
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