4H-Pyrrolo[2,3-d]pyrimidin-4-one,3,7-dihydro-2-(methylthio)- supplier

Name
2-METHYLSULFANYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-OL
EINECS
CAS No. 67831-83-8
Density 1.6 g/cm³
Solubility
Melting Point 296-298 ºC
Formula C₇H₇N₃OS
Boiling Point 422.3 °C at 760 mmHg
Molecular Weight 181.215
Flash Point 209.2 °C
Transport Information
Appearance
Safety 3/9-36/37-24/25
Risk Codes 22-20/21/22
Molecular Structure
Hazard Symbols Xi
Synonyms 4H-Pyrrolo[2,3-d]pyrimidin-4-one,1,7-dihydro-2-(methylthio)- (9CI);7H-Pyrrolo[2,3-d]pyrimidin-4-ol,2-(methylthio)- (6CI);NSC 124161;NSC 673094;2-(Methylsulfanyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one;2-(Methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ol;3,4-Dihydro-2-[methylthio]-4H-pyrrolo[2,3-d]pyrimidin-4-one;4-Hydroxy-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine;
PSA 87.10000
LogP 1.38540

4H-Pyrrolo[2,3-d]pyrimidin-4-one,3,7-dihydro-2-(methylthio)- Specification

The 4H-Pyrrolo[2,3-d]pyrimidin-4-one,3,7-dihydro-2-(methylthio)-, with the CAS registry number 67859-75-0, is also known as 4-Hydroxy-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine. This chemical's molecular formula is C₇H₇N₃OS and formula weight is 181.215. What's more, its IUPAC name is 2-methylsulfanyl-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Physical properties of 4H-Pyrrolo[2,3-d]pyrimidin-4-one,3,7-dihydro-2-(methylthio)- are: (1)ACD/LogP: 0.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.28; (4)ACD/BCF (pH 5.5): 1; (5)ACD/KOC (pH 5.5): 33.69; (6)ACD/KOC (pH 7.4): 33.64; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 62.9 Å²; (11)Index of Refraction: 1.776; (12)Molar Refractivity: 47.34 cm³; (13)Molar Volume: 113.2 cm³; (14)Surface Tension: 65.4 dyne/cm; (15)Density: 1.6 g/cm³; (16)Flash Point: 209.2 °C; (17)Enthalpy of Vaporization: 67.65 kJ/mol; (18)Boiling Point: 422.3 °C at 760 mmHg; (19)Vapour Pressure: 2.44E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CSC1=NC(=O)C2=C(N1)NC=C2
(2)InChI: InChI=1S/C7H7N3OS/c1-12-7-9-5-4(2-3-8-5)6(11)10-7/h2-3H,1H3,(H2,8,9,10,11)
(3)InChIKey: YLZXOIATWSHVDK-UHFFFAOYSA-N

Product Name

2-METHYLSULFANYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-OL

4H-Pyrrolo[2,3-d]pyrimidin-4-one,3,7-dihydro-2-(methylthio)- Specification

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