9H-Purine,6-(heptylthio)- supplier

Name
6-N-HEPTYLMERCAPTOPURINE
EINECS 280-364-7
CAS No. 83277-80-9
Density 1.18 g/cm³
Solubility
Melting Point
Formula C₁₂H₁₈N₄S
Boiling Point 473.7 °C at 760 mmHg
Molecular Weight 250.368
Flash Point 240.3 °C
Transport Information
Appearance crystalline
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1H-Purine,6-(heptylthio)- (9CI);Purine, 6-(heptylthio)- (6CI);6-n-Heptylmercaptopurine;NSC 22778;
PSA 79.76000
LogP 3.41540

9H-Purine,6-(heptylthio)- Specification

The 9H-Purine,6-(heptylthio)-, with the CAS registry number 83277-80-9, is also known as 6-N-Heptylmercaptopurine. It belongs to the product categories of Biochemicals and Reagents; Nucleoside Analogs; Nucleosides, Nucleotides, Oligonucleotides. Its EINECS registry number is 280-364-7. This chemical's molecular formula is C₁₂H₁₈N₄S and molecular weight is 250.36. What's more, both its IUPAC name and systematic name are the same which is called 6-Heptylsulfanyl-7H-purine. It is crystalline.

Physical properties about 9H-Purine,6-(heptylthio)- are: (1) ACD/LogP: 3.30; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 3.3; (4) ACD/LogD (pH 7.4): 3.27; (5) ACD/BCF (pH 5.5): 190.73; (6) ACD/BCF (pH 7.4): 177.17; (7) ACD/KOC (pH 5.5): 1491.75; (8) ACD/KOC (pH 7.4): 1385.69; (9) #H bond acceptors: 4; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 7; (12) Polar Surface Area: 68.9 Å²; (13) Index of Refraction: 1.598; (14) Molar Refractivity: 72.05 cm³; (15) Molar Volume: 211.1 cm³; (16) Surface Tension: 60.6 dyne/cm; (17) Density: 1.18 g/cm³; (18) Flash Point: 240.3 °C; (19) Enthalpy of Vaporization: 70.88 kJ/mol; (20) Boiling Point: 473.7 °C at 760 mmHg; (21) Vapour Pressure: 1.1E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: n1c(SCCCCCCC)c2c(nc1)ncn2
(2) InChI: InChI=1/C12H18N4S/c1-2-3-4-5-6-7-17-12-10-11(14-8-13-10)15-9-16-12/h8-9H,2-7H2,1H3,(H,13,14,15,16)
(3) InChIKey: AJMDBPAFRPBUDE-UHFFFAOYAY

Product Name

6-N-HEPTYLMERCAPTOPURINE

9H-Purine,6-(heptylthio)- Specification

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