7H-Pyrrolo[2,3-d]pyrimidine,4-(methylthio)- supplier

Name
5-methylsulfanyl-2,4,9-triazabicyclo[4.3.0]nona-2,4,7,10-tetraene
EINECS
CAS No. 6958-73-2
Article Data2
CAS DataBase
Density 1.37 g/cm³
Solubility
Melting Point
Formula C₇H₇N₃S
Boiling Point 363.5 °C at 760 mmHg
Molecular Weight 165.22
Flash Point 173.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1H-Pyrrolo[2,3-d]pyrimidine,4-(methylthio)- (8CI,9CI);6-Methylthio-7-deazahypoxanthine;NSC 64878;4-(Methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine;
PSA 66.87000
LogP 1.67980

7H-Pyrrolo[2,3-d]pyrimidine,4-(methylthio)- Specification

The 7H-Pyrrolo[2,3-d]pyrimidine,4-(methylthio)-, with the CAS registry number 6958-73-2, is also known as 6-Methylthio-7-deazahypoxanthine. This chemical's molecular formula is C₇H₇N₃S and molecular weight is 165.22. What's more, its systematic name is 4-(Methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine and it belongs to the product category of Pyrimidine.

Physical properties of 7H-Pyrrolo[2,3-d]pyrimidine,4-(methylthio)- are: (1)ACD/LogP: 0.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.57; (4)ACD/LogD (pH 7.4): 1.58; (5)ACD/BCF (pH 5.5): 9.23; (6)ACD/BCF (pH 7.4): 9.29; (7)ACD/KOC (pH 5.5): 170.44; (8)ACD/KOC (pH 7.4): 171.66; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 56.01 Å²; (13)Index of Refraction: 1.702; (14)Molar Refractivity: 46.47 cm³; (15)Molar Volume: 119.9 cm³; (16)Polarizability: 18.42×10^-24cm³; (17)Surface Tension: 75.3 dyne/cm; (18)Density: 1.37 g/cm³; (19)Flash Point: 173.7 °C; (20)Enthalpy of Vaporization: 58.56 kJ/mol; (21)Boiling Point: 363.5 °C at 760 mmHg; (22)Vapour Pressure: 3.75E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: n1c2c(c(nc1)SC)ccn2
(2)InChI: InChI=1S/C7H7N3S/c1-11-7-5-2-3-8-6(5)9-4-10-7/h2-4H,1H3,(H,8,9,10)
(3)InChIKey: IZKSNNFHBNOJFL-UHFFFAOYSA-N

Product Name

5-methylsulfanyl-2,4,9-triazabicyclo[4.3.0]nona-2,4,7,10-tetraene

7H-Pyrrolo[2,3-d]pyrimidine,4-(methylthio)- Specification

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