7H-Pyrrolo[2,3-d]pyrimidine-2,4-diol structure

3D Mol Similar

7H-Pyrrolo[2,3-d]pyrimidine-2,4-diol

Iupac Name：1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione

CAS No.: 39929-79-8

Molecular Weight：151.12

Modify Date.: 2022-11-22 16:32

Introduction:

Pink to Brown Solid

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1. Names and Identifiers

1.1 Name: 7H-Pyrrolo[2,3-d]pyrimidine-2,4-diol
1.2 Synonyms: 1,7-dihydro-2H-pyrrolo[2,3-d]pyrimidine-2,4(3H)-dione 1,7-DIHYDRO-PYRROLO[2,3-D]PYRIMIDINE-2,4-DIONE 1,7-Dihydropyrrolo[2,3-d]pyrimidine-2,4-dione 1H-PYRROLO-[2,3-D]-PYRIMIDINE-2,4(3H,7H)-DIONE 1H-Pyrrolo[2,3-d]pyrimidine-2,4(3H,7H)-dione 2,4-Dihydroxy-1H-pyrrolo[2,3-d]pyrimidine 2,4-Dihydroxy-7-deazapurine 4-hydroxy-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-one 7-Deazaxanthine Tofacitinib Impurity 188

1.3 CAS No.: 39929-79-8

1.4 CID: 11819216

1.5 EINECS(EC#): 609-755-6

1.6 Molecular Formula: C6H5N3O2 (isomer)

1.7 Inchi: InChI=1S/C6H5N3O2/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11)

1.8 InChkey: HASUWNAFLUMMFI-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CNC2=C1C(=O)NC(=O)N2

1.10 Isomers Smiles: C1=CNC2=C1C(=O)NC(=O)N2

2. Properties

2.1 Density: 1.774

2.1 Melting point: >250°C

2.1 Boiling point: 607.6±58.0 °C at 760 mmHg

2.1 Refractive index: 1.863

2.1 Flash Point: 321.2±32.3 °C

2.1 Precise Quality: 151.03800

2.1 PSA: 82.03000

2.1 logP: 0.36910

2.1 Appearance: Pink to brown solid

2.2 Storage: -20°C Freezer

2.3 Chemical Properties: Pink to Brown Solid 7H-Pyrrolo[2,3-d]pyrimidine-2,4-diolSupplier

2.4 Color/Form: Yellow to Brown Solid

2.5 pKa: 11.22±0.20(Predicted)

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Safety: Hazard Codes: Xi

3.2 Specification: 7H-Pyrrolo[2,3-d]pyrimidine-2,4-diol (CAS NO.39929-79-8), its Synonyms are 2,4-Dihydroxy-1H-pyrrolo[2,3-d]pyrimidine ; 2,4-Dihydroxy-7-deazapurine ; 1H-Pyrrolo-[2,3-d]-pyrimidine-2,4(3h,7h)-dione ; 1,7-Dihydro-pyrrolo[2,3-d]pyrimidine-2,4-dione ; 4,6-Dihydroxy pyrrolo pyrimidine . It is pink to brown solid.

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. Synthesis Route

39929-79-8Total: 3 Synthesis Route

102879-75-4 3 Suppliers

39929-79-8 66 Suppliers

Literatures:
VERNALIS (R and D) LTD. Patent: WO2007/104944 A1, 2007 ; Location in patent: Page/Page column 38 ;
Yield: ~81%

107-20-0

873-83-6 228 Suppliers

39929-79-8 66 Suppliers

Literatures:
Chen, Zecheng; Venkatesan, Aranapakam M.; Dehnhardt, Christoph M.; Ayral-Kaloustian, Semiramis; Brooijmans, Natasja; Mallon, Robert; Feldberg, Larry; Hollander, Irwin; Lucas, Judy; Yu, Ker; Kong, Fangming; Mansour, Tarek S. Journal of Medicinal Chemistry, 2010 , vol. 53, # 8 p. 3169 - 3182
Yield: ~98%

52133-67-2 81 Suppliers

57-13-6 920 Suppliers

39929-79-8 66 Suppliers

Literatures:
Xie, Hui; Zeng, Lili; Zeng, Shaogao; Lu, Xin; Zhang, Guicheng; Zhao, Xin; Cheng, Na; Tu, Zhengchao; Li, Zhiyuan; Xu, Hongjiang; Yang, Ling; Zhang, Xiquan; Huang, Min; Zhao, Junling; Hu, Wenhui European Journal of Medicinal Chemistry, 2012 , vol. 52, p. 205 - 212
Yield: ~90%

6. Precursor and Product

precursor:

102879-75-4

57-13-6

873-83-6

52133-67-2

product :

90213-66-4

90213-67-5

60129-59-1

7. Other Information

7.0 Mesh Entry Terms: 7-deazaxanthine

8. Computational chemical data

Molecular Weight: 151.12g/mol
Molecular Formula: C₆H₅N₃O₂
Compound Is Canonicalized: True
XLogP3-AA: -0.4
Exact Mass: 151.038176411
Monoisotopic Mass: 151.038176411
Complexity: 216
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 74
Heavy Atom Count: 11
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: AAADcYBjMAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgBgAAAHgAQAAAADADBmgQ9sJLJkACoAjN3dACCgCm1AiAJ2aE4ZNiIINhAxIEEAYhIFSLAQeAEAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

9. Recommended Suppliers

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1H-Pyrrolo[2,3-d]pyrimidine-2,4(3H,7H)-dione

Purity:99%Packing: 200kg/bag FOB
Price: 1 USD/kilogram
Time: 2023/06/02

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7H-Pyrrolo[2,3-D]pyrimidine-2,4-diol