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Benzenesulfonamide,4-amino-2-methyl- structure
Benzenesulfonamide,4-amino-2-methyl- structure

Benzenesulfonamide,4-amino-2-methyl-

Iupac Name:[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CAS No.:61-19-8
Molecular Weight:347.221221
1. Names and Identifiers
1.1 Name
Benzenesulfonamide,4-amino-2-methyl-
1.2 Synonyms

4-amino-2-methylbenzene-1-sulfonamide 4-Amino-2-methylbenzenesulfonamide 4-Amino-2-methylbenzolsulfonamid 5-AMINOTOLUENE-2-SULFONAMIDE 5-Aminotoluene-2-sulphonamide 94109-57-6 AKOS009406743 Benzenesulfonamide, 4-amino-2-methyl- CS-0119774 CTK5H5089 DTXSID10240617 EINECS 302-499-3 EN300-68390 GS0919 MCULE-2500804470 NE22798 NS00040069 o-Toluenesulfonamide,4-amino- (4CI) Z1263602417 ZINC33637024

1.3 CAS No.
61-19-8
1.4 CID
6083
1.5 Molecular Formula
C15H14O4 (isomer)
1.6 Inchi
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
1.7 InChkey
UDMBCSSLTHHNCD-KQYNXXCUSA-N
1.8 Canonical Smiles
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
1.9 Isomers Smiles
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
2. 3D Conformer
3. Properties
3.1 Density
0.952
3.2 Melting Point
178-185℃
3.3 Boiling Point
337.5°C at 760 mmHg
3.4 Flash Point
136.8°C
4. Safety and Handling
4.1 Safety Statements
S24/25
4.2 Transport
OTH
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:347.221221g/mol
  • Molecular Formula:C15H14O4
  • XLogP3-AA:_3.5
  • Exact Mass:347.063084
  • Monoisotopic Mass:347.063084
  • Complexity:481
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:186
  • Heavy Atom Count:23
  • 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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