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T6612073 structure
T6612073 structure

T6612073

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
1. Names and Identifiers
1.1 Name
T6612073
1.2 Synonyms

4-{[2-(2-oxoazepan-1-yl)ethyl]sulfamoyl}benzamide MCULE-8971123852 MOLPORT-009-546-946 Z408249414 ZINC48234507

1.3 CAS No.
437-74-1
1.4 CID
9912
1.5 Molecular Formula
C17H19N5 (isomer)
1.6 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)
1.7 InChkey
GEPMAHVDJHFBJI-UHFFFAOYSA-N
1.8 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
1.9 Isomers Smiles
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O.C1=CC(=CN=C1)C(=O)O
2. Properties
3.1 Melting point
180-184°C
3.1 Vapour pressure
9.89E-15mmHg at 25°C
3.1 Precise Quality
434.19100
3.1 PSA
155.71000
3.1 logP
-1.50150
3. Safety and Handling
4.1 Hazard Class
IRRITANT
4.1 WGK Germany
2
4.1 RTECS
QT1500000
4. 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

5. Computational chemical data
  • Molecular Weight:434.453g/mol
  • Molecular Formula:C17H19N5
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:434.19138257
  • Monoisotopic Mass:434.19138257
  • Complexity:548
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:152
  • 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
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