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Home> Hot Product Listed Z   > ZINC20032534
29915-38-6 structure

ZINC20032534

Iupac Name:3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonic acid
CAS No.:29915-38-6
Molecular Weight:243.274
Molecular Formula:C13H14F3N3O2S (isomer)
Names and Identifiers
Synonyms

(3-isobutoxy-4-methoxyphenyl)methanol 3-iso-butoxy-4-methoxybenzyl alcohol AK504472 AKOS000247421

Inchi
InChI=1S/C7H17NO6S/c9-4-7(5-10,6-11)8-2-1-3-15(12,13)14/h8-11H,1-6H2,(H,12,13,14)
InChkey
YNLCVAQJIKOXER-UHFFFAOYSA-N
Canonical Smiles
C(CNC(CO)(CO)CO)CS(=O)(=O)O
Properties
Melting Point
230-235℃ (dec.)
Refractive Index
1.559
HS Code
29221980
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S22;S24/25
Transport
HAZARD
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

Computational chemical data
  • Molecular Weight:243.274g/mol
  • Molecular Formula:C13H14F3N3O2S
  • Compound Is Canonicalized:True
  • Exact Mass:243.078
  • Monoisotopic Mass:243.078
  • Complexity:247
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:136A^2
  • Heavy Atom Count:15
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceBiOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAADIjlwAaAAALAAoIA AAAAAHBAAAAAAAAAAIAIAAACEAAAAAAEQAABEACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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