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Home> Hot Product Listed T   > T6759236
437-74-1 structure

T6759236

Iupac Name:7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid
CAS No.:437-74-1
Molecular Weight:434.453
Molecular Formula:C19H19NO4 (isomer)
Names and Identifiers
Synonyms

6-[(5-tert-butyl-1h-1,2,3,4-tetrazol-1-yl)methyl]-n2,n2-dimethyl-1,3,5-triazine-2,4-diamine MCULE-3132013888 MOLPORT-009-091-616 Z751593260 ZINC48706983

Inchi
InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)
InChkey
GEPMAHVDJHFBJI-UHFFFAOYSA-N
Canonical Smiles
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O.C1=CC(=CN=C1)C(=O)O
Properties
Melting Point
180-184°C
Vapour
9.89E-15mmHg at 25°C
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 437-74-1 EC: T6759236 ·ECHA C&L Inventory for CAS: CAS: 437-74-1 EC: T6759236
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

Computational chemical data
  • Molecular Weight:434.453g/mol
  • Molecular Formula:C19H19NO4
  • Compound Is Canonicalized:True
  • Exact Mass:434.191
  • Monoisotopic Mass:434.191
  • Complexity:548
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:152A^2
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAAsWAAAAAAAAFgB4AAAHgAACAAADBzhngY/uJcMEgCo Azf3fACCgC03EqAJ2CG4fNiKfvrA3bGUcYhuxyPY2eaYEQIMAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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