6H-Purin-6-one, 1,7-dihydro-
- Formula: C5H4N4O
- Molecular weight: 136.1115
- IUPAC Standard InChI: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
- IUPAC Standard InChIKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
- CAS Registry Number: 68-94-0
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Hypoxanthine; Purin-6(1H)-one; Purin-6(3H)-one; Purin-6-ol; Sarcine; Sarkin; Sarkine; 3H-Purin-6-ol; 6-Hydroxy-1H-purine; 6-Hydroxypurine; 6-Oxopurine; 9H-Purin-6(1H)-one; 9H-Purin-6-ol; 1,7-Dihydro-6H-purine-6-one; 1,7-Dihydro-6H-purin-6-one; HX; 6(1H)-Purinone; Purine-6-ol; 6H-Purin-6-one, 1,9-dihydro-; Hypoxanthine enol; NSC 14665
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Phase change data
Go To: Top, Gas phase ion energetics data, IR Spectrum, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: William E. Acree, Jr., James S. Chickos
Enthalpy of sublimation
| ΔsubH (kcal/mol) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 37.79 ± 0.38 | 448. | Teplitskii and Yanson, 1975 | Based on data from 423. to 473. K. |
Gas phase ion energetics data
Go To: Top, Phase change data, IR Spectrum, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Proton affinity (review) | 218.0 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 210.4 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9. ± 0. | EI | Lifschitz, Bergmann, et al., 1967 | RDSH |
| 8.55 ± 0.03 | PE | Hush and Cheung, 1975 | Vertical value; LLK |
IR Spectrum
Go To: Top, Phase change data, Gas phase ion energetics data, References, Notes
Data compiled by: Coblentz Society, Inc.
- SOLID (1.4 mg / 400 mg KBr DISC) $$ PURITY - ANALYTICAL $$ SEE SPECTRUM NO. 7001 FOR "MULL" RUN; PERKIN-ELMER 180 (GRATING); DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY; 2 cm-1 resolution
- SOLID (SPLIT MULL), FLUOROLUBE FOR 3800-1330 CM-1, NUJOL FOR 1330-450 CM-1; DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY $$ SPECTRAL FEATURE AT 1993 CM-1 IS AN ARTIFACT CAUSED BY GRATING CHANGE; 2 cm-1 resolution
References
Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Teplitskii and Yanson, 1975
Teplitskii, A.B.; Yanson, I.K.,
Effect of substituents on the heat of sublimation of nucleic acid nitrogenous bases,
Biofizika, 1975, 20, 189. [all data]
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018
. [all data]
Lifschitz, Bergmann, et al., 1967
Lifschitz, C.; Bergmann, E.D.; Pullman, B.,
The ionization potentials of biological purines and pyrimidines,
Tetrahedron Lett., 1967, 4583. [all data]
Hush and Cheung, 1975
Hush, N.S.; Cheung, A.S.,
Ionization potentials and donor properties of nucleic acid bases and related compounds,
Chem. Phys. Lett., 1975, 34, 11. [all data]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, References
- Symbols used in this document:
ΔsubH Enthalpy of sublimation - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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