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3-Furanamine, tetrahydro-N-2-propyn-1-yl- structure
3-Furanamine, tetrahydro-N-2-propyn-1-yl- structure

3-Furanamine, tetrahydro-N-2-propyn-1-yl-

Iupac Name:6-acetamido-4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CAS No.: 109603-48-7
Molecular Weight:572.56542
Modify Date.: 2021-08-10 18:50
1. Names and Identifiers
1.1 Name
3-Furanamine, tetrahydro-N-2-propyn-1-yl-
1.2 Synonyms

n-(prop-2-yn-1-yl)oxolan-3-amine

1.3 CAS No.
109603-48-7
1.4 CID
30083
1.5 Molecular Formula
C10H18O3 (isomer)
1.6 Inchi
InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33)
1.7 InChkey
INOIOAWTVPHTCJ-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)O
1.9 Isomers Smiles
CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)O
2. Properties
3.1 pKa
7.20±0.20(Predicted)
3. Computational chemical data
  • Molecular Weight: 572.56542g/mol
  • Molecular Formula: C10H18O3
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0.7
  • Exact Mass: 573.01817195
  • Monoisotopic Mass: 573.01817195
  • Complexity: 1150
  • Rotatable Bond Count: 9
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 13
  • Topological Polar Surface Area: 251
  • Heavy Atom Count: 37
  • Defined Atom Stereocenter Count: 0
  • 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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