1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione structure

3D Mol Similar

1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione

: Iupac Name：1-methyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-dione; CAS No.: 5401-15-0; Molecular Weight：166.14; Modify Date.: 2022-11-25 17:44

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1. Names and Identifiers

: 1.1 Name; 1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione; 1.2 Synonyms; 1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, 1-methyl- 1-Methyl-1,7-dihydro-pyrazolo[3,4-d]pyriMidine-4,6-dione 1-Methyl-2H-pyrazolo[3,4-d]pyriMidine-4,6-dione 4,6-Dihydroxy-1-Methyl-pyrazolopyriMidin NSC 1395 NSC 47373

1.3 CAS No.: 5401-15-0

1.4 CID: 135408512

1.5 Molecular Formula: C6H6N4O2 (isomer)

1.6 Inchi: InChI=1S/C6H6N4O2/c1-10-4-3(2-7-10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)

1.7 InChIkey: VYKLSJJNTNVPFG-UHFFFAOYSA-N

1.8 Canonical Smiles: CN1C2=C(C=N1)C(=O)NC(=O)N2

1.9 Isomers Smiles: CN1C2=C(C=N1)C(=O)NC(=O)N2

2. Properties

2.1 Density: 1.83

2.1 Melting point: 350 °C

2.1 Refractive index: 1.827

2.1 PSA: 73.8

2.1 logP: -0.83 (Predicted)

3. Safety and Handling

3.1 Specification

The 1-Methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, with CAS registry number 5401-15-0, has the systematic name of 1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6(2H,5H)-dione. And its IUPAC name is 1-methyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-dione. And the chemical formula of this chemical is C₆H₆N₄O₂.

Physical properties of 1-Methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione: (1)ACD/LogP: -1.44; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 56.22 Å²; (7)Index of Refraction: 1.827; (8)Molar Refractivity: 39.73 cm3; (9)Molar Volume: 90.6 cm3; (10)Polarizability: 15.75 10-24cm3; (11)Surface Tension: 82.8 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1/N=C2\C(C(=O)N1)=C/NN2C
(2)InChI: InChI=1/C6H6N4O2/c1-10-4-3(2-7-10)5(11)9-6(12)8-4/h2,7H,1H3,(H,9,11,12)
(3)InChIKey: ROHCWJGFBVBWMO-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C6H6N4O2/c1-10-4-3(2-7-10)5(11)9-6(12)8-4/h2,7H,1H3,(H,9,11,12)
(5)Std. InChIKey: ROHCWJGFBVBWMO-UHFFFAOYSA-N

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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: 166.14g/mol
Molecular Formula: C₆H₆N₄O₂
Compound Is Canonicalized: True
XLogP3-AA: -0.9
Exact Mass: 166.04907545
Monoisotopic Mass: 166.04907545
Complexity: 242
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 76
Heavy Atom Count: 12
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBjsAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgBgAAAHgAYAAAADADBmgQvsJLIAACqAhN3dACQBAMFgAAVUCEoRFCAAIhAQEAEhIgYDSJAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==