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

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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

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5. Computational chemical data

Molecular Weight：434.453g/mol
Molecular Formula：C_₁₇H_₁₉N_₅
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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