9-(4-Acetoxy-3-acetoxymethylbutyl)-2-amino-6-chloropurine
- Iupac Name：[2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate
- CAS No.: 97845-60-8
- Molecular Weight：355.78
- Modify Date.: 2022-11-22 15:43
- Introduction: 9-[4-Acetoxy-3-(acetoxymethyl)butyl]-2-amino-6-chloropurine is an impurity of Famciclovir (F101125), an antiviral agent and a prodrug of Penciclovir (P221500). 9-(4-Acetoxy-3-acetoxymethylbutyl)-2-amino-6-chloropurineSupplier
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1. Names and Identifiers
- 1.1 Name
- 9-(4-Acetoxy-3-acetoxymethylbutyl)-2-amino-6-chloropurine
- 1.2 Synonyms
[2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate 1,3-Propanediol, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, diacetate (ester) 1,3-Propanediol,2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]diacetate(ester)(9Cl 2-(2-(2-AMino-6-chloro-9H-purin-9-yl)ethyl)propane-1,3-diyl diacetate 2-(Acetoxymethyl)-4-(2-amino-6-chloro-9H-purin-9-yl)butyl acetate 2-[(acetyloxy)methyl]-4-(2-amino-6-chloro-9H-purin-9-yl)butyl acetate 9-(4-ACETOXY-3)-ACETOXYMETHYLBURYL-2-AMINO-6-CHLOROPURINE 9-(4-Acetoxy-3-aceto 9-(4-ACETOXY-3-ACETOXYMETHYLBUT-1-YL)-2-AMINO-6-CHLOROPUINE 9-(4-ACETOXY-3-ACETOXYMETHYLBUT-1-YL)-2-AMINO-6-CHLOROPURINE 9-[4-Acetoxy-3-(acetoxymethyl)butyl]-2-amino-6-chl Famciclovir Impurity 1 MFCD08458206
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- 1.3 CAS No.
- 97845-60-8
- 1.4 CID
- 10155164
- 1.5 EINECS(EC#)
- 619-293-7
- 1.6 Molecular Formula
- C14H18ClN5O4 (isomer)
- 1.7 Inchi
- InChI=1S/C14H18ClN5O4/c1-8(21)23-5-10(6-24-9(2)22)3-4-20-7-17-11-12(15)18-14(16)19-13(11)20/h7,10H,3-6H2,1-2H3,(H2,16,18,19)
- 1.8 InChIkey
- KXPSHSVVYGZKAV-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC(=O)OCC(CCN1C=NC2=C1N=C(N=C2Cl)N)COC(=O)C
- 1.10 Isomers Smiles
- CC(=O)OCC(CCN1C=NC2=C1N=C(N=C2Cl)N)COC(=O)C
2. Properties
- 2.1 Density
- 1.496
- 2.1 Melting point
- 132-134 °C @ Solvent: Isopropanol
- 2.1 Boiling point
- 574.979oC at 760 mmHg
- 2.1 Refractive index
- 1.64
- 2.1 Flash Point
- 574.979oC at 760 mmHg
- 2.1 Precise Quality
- 355.10500
- 2.1 PSA
- 122.22000
- 2.1 logP
- 1.77560
- 2.1 Appearance
- White crystalline powder
- 2.2 pKa
- 2.23±0.10(Predicted)
- 2.3 StorageTemp
- Keep in dark place,Inert atmosphere,2-8°C
3. Use and Manufacturing
- 3.1 Usage
- 9-[4-Acetoxy-3-(acetoxymethyl)butyl]-2-amino-6-chloropurine is an impurity of Famciclovir (F101125), an antiviral agent and a prodrug of Penciclovir (P221500). 9-(4-Acetoxy-3-acetoxymethylbutyl)-2-amino-6-chloropurineSupplier
4. Safety and Handling
- 4.1 Hazard Declaration
- H302
- 4.1 Caution Statement
- P201, P202, P264, P270, P281, P301+P312, P308+P313, P330, P405, P501
- 4.1 Specification
-
9-(4-Acetoxy-3-acetoxymethylbutyl)-2-amino-6-chloropurine (CAS NO.97845-60-8) is also called as 9-(4-Acetoxy-3-acetoxymethylbut-1-yl)-2-amino-6-chloropurine ; 9-[4-Acetoxy-3-(acetoxymethyl)butyl]-2-amino-6-chl ; 9-(4-Acetoxy-3-acetoxymethylbut-1-yl)-2-amino-6-chloropuine ; 1,3-Propanediol,2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]diacetate(ester)(9cl) .
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | No symbol. |
| Signal word | No signal word. |
| Hazard statement(s) | none |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
6. Synthesis Route
97845-60-8Total: 2 Synthesis Route
8. Other Information
- 8.0 Uses
- 9-[4-Acetoxy-3-(acetoxymethyl)butyl]-2-amino-6-chloropurine is an impurity of Famciclovir (F101125), an antiviral agent and a prodrug of Penciclovir (P221500).
9. Computational chemical data
- Molecular Weight: 355.78g/mol
- Molecular Formula: C14H18ClN5O4
- Compound Is Canonicalized: True
- XLogP3-AA: 1
- Exact Mass: 355.1047318
- Monoisotopic Mass: 355.1047318
- Complexity: 437
- Rotatable Bond Count: 9
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 8
- Topological Polar Surface Area: 122
- Heavy Atom Count: 24
- 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: AAADceBzuAAEAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHgIQAAAADQrhlyYH+L9MFACoAQbxbACAgC0RFKABUCAoVhCASABAyEBWBAgNAALAACAgAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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