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2-Butanamine, 1-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]- structure
2-Butanamine, 1-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]- structure

2-Butanamine, 1-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-

Iupac Name:(1R,3S,3aR,8bS)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CAS No.: 147059-46-9
Molecular Weight:434.488
Modify Date.: 2021-08-10 18:20
1. Names and Identifiers
1.1 Name
2-Butanamine, 1-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-
1.2 CAS No.
147059-46-9
1.3 CID
393602
1.4 Molecular Formula
C9H18N2O2 (isomer)
1.5 Inchi
InChI=1S/C26H26O6/c1-29-18-11-9-17(10-12-18)26-20(16-7-5-4-6-8-16)15-23(27)25(26,28)24-21(31-3)13-19(30-2)14-22(24)32-26/h4-14,20,23,27-28H,15H2,1-3H3/t20-,23+,25+,26-/m0/s1
1.6 InChkey
RRVZOJQBRVGMMK-HCBGRYSISA-N
1.7 Canonical Smiles
COC1=CC=C(C=C1)C23C(CC(C2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=CC=C5
1.8 Isomers Smiles
COC1=CC=C(C=C1)[C@]23[C@@H](C[C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=CC=C5
2. Properties
3.1 Precise Quality
434.17300
3.1 PSA
77.38000
3.1 logP
3.73630
3.1 pKa
8.21±0.10(Predicted)
3. 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

4. Computational chemical data
  • Molecular Weight: 434.488g/mol
  • Molecular Formula: C9H18N2O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3.2
  • Exact Mass: 434.17293854
  • Monoisotopic Mass: 434.17293854
  • Complexity: 644
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 77.4
  • Heavy Atom Count: 32
  • Defined Atom Stereocenter Count: 4
  • 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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