Draft:1-Allyltheobromine

1-Allyltheobromine
Names
	Systematic IUPAC name 1-Allyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
	Other names Allyltheobromine; 1-allyl-3,7-dihydro-3,7-dimethyl-2,6-dioxopurine; 1h-purine-2,6-dione,3,7-dihydro-3,7-dimethyl-1-(2-propen-1-yl)-; 1-allyl-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione;
Identifiers
CAS Number	2530-99-6 ;
3D model (JSmol)	Interactive image;
ChemSpider	207306 ;
PubChem CID	237430;
UNII	4JG7O04XYX ;
	InChI InChI=1S/C10H12N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h4,6H,1,5H2,2-3H3 Key: LFQSCWFLJHTTHZ-UHFFFAOYSA-N ; Key: BTFHIKZOEZREBX-UHFFFAOYSA-N;
	SMILES Cn1cnc2c1c(=O)n(c(=O)n2C)CC=C;
Properties
Chemical formula	C10H12N4O2
Molar mass	220.232 g·mol−1
Appearance	White powder
Odor	odorless
Density	0.78945 g/cm3 (at 20 °C)
Melting point	−114.14 ± 0.03 °C (−173.45 ± 0.05 °F; 159.01 ± 0.03 K)
Boiling point	78.23 ± 0.09 °C (172.81 ± 0.16 °F; 351.38 ± 0.09 K)
Solubility in water	Miscible
log P	−0.18
Vapor pressure	5.95 kPa (at 20 °C)
Acidity (pKa)	15.9 (H2O), 29.8 (DMSO)
Magnetic susceptibility (χ)	−33.60·10−6 cm3/mol
Refractive index (nD)	1.3611
Viscosity	1.2 mPa·s (at 20 °C), 1.074 mPa·s (at 25 °C)
Dipole moment	1.69 D
Hazards
	GHS labelling:
Pictograms
Signal word	Danger
Hazard statements	H225, H319, H360D
Precautionary statements	P210, P233, P240, P241, P242, P305+P351+P338
NFPA 704 (fire diamond)	2 3 0
Flash point	14 °C (Absolute)
	Lethal dose or concentration (LD, LC):
LD50 (median dose)	7060 mg/kg (oral, rat); 3450 mg/kg (mouse);
	NIOSH (US health exposure limits):
PEL (Permissible)	TWA 1000 ppm (1900 mg/m3)
REL (Recommended)	TWA 1000 ppm (1900 mg/m3)
IDLH (Immediate danger)	3300 ppm
Safety data sheet (SDS)
Related compounds
Related compounds	Ethane; Methanol;
	Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). verify (what is ?) Infobox references

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References

^ ^a ^b ^c ^d Haynes, William M., ed. (2011). CRC Handbook of Chemistry and Physics (92nd ed.). Boca Raton, FL: CRC Press. p. 3.246. ISBN 1-4398-5511-0.
^ Ballinger P, Long FA (1960). "Acid Ionization Constants of Alcohols. II. Acidities of Some Substituted Methanols and Related Compounds1,2". Journal of the American Chemical Society. 82 (4): 795–798. doi:10.1021/ja01489a008.
^ Arnett EM, Venkatasubramaniam KG (1983). "Thermochemical acidities in three superbase systems". J. Org. Chem. 48 (10): 1569–1578. doi:10.1021/jo00158a001.
^ Lide DR, ed. (2012). CRC Handbook of Chemistry and Physics (92 ed.). Boca Raton, FL: CRC Press/Taylor and Francis. pp. 6–232.
^ Lide DR, ed. (2008). CRC Handbook of Chemistry and Physics (89 ed.). Boca Raton, FL: CRC Press. pp. 9–55.
^ "MSDS Ethanol". Retrieved 12 January 2023.
^ "Ethanol". webwiser.nlm.nih.gov. Retrieved 25 June 2021.
^ ^a ^b NIOSH Pocket Guide to Chemical Hazards. "#0262". National Institute for Occupational Safety and Health (NIOSH).
^ "Ethyl Alcohol". Retrieved 23 December 2023.
^ "Ethyl Alcohol". 2 November 2018. Retrieved 23 December 2023.

[crc2-1] Haynes, William M., ed. (2011). CRC Handbook of Chemistry and Physics (92nd ed.). Boca Raton, FL: CRC Press. p. 3.246. ISBN 1-4398-5511-0.

[2] Ballinger P, Long FA (1960). "Acid Ionization Constants of Alcohols. II. Acidities of Some Substituted Methanols and Related Compounds1,2". Journal of the American Chemical Society. 82 (4): 795–798. doi:10.1021/ja01489a008.

[3] Arnett EM, Venkatasubramaniam KG (1983). "Thermochemical acidities in three superbase systems". J. Org. Chem. 48 (10): 1569–1578. doi:10.1021/jo00158a001.

[crc92-4] Lide DR, ed. (2012). CRC Handbook of Chemistry and Physics (92 ed.). Boca Raton, FL: CRC Press/Taylor and Francis. pp. 6–232.

[crc89-5] Lide DR, ed. (2008). CRC Handbook of Chemistry and Physics (89 ed.). Boca Raton, FL: CRC Press. pp. 9–55.

[sigmaaldrichMSDS-6] "MSDS Ethanol". Retrieved 12 January 2023.

[7] "Ethanol". webwiser.nlm.nih.gov. Retrieved 25 June 2021.

[PGCH-8] NIOSH Pocket Guide to Chemical Hazards. "#0262". National Institute for Occupational Safety and Health (NIOSH).

[9] "Ethyl Alcohol". Retrieved 23 December 2023.

[10] "Ethyl Alcohol". 2 November 2018. Retrieved 23 December 2023.

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Names
Systematic IUPAC name 1-Allyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Other names Allyltheobromine 1-allyl-3,7-dihydro-3,7-dimethyl-2,6-dioxopurine 1h-purine-2,6-dione,3,7-dihydro-3,7-dimethyl-1-(2-propen-1-yl)- 1-allyl-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
Identifiers
CAS Number	2530-99-6^Y
3D model (JSmol)	Interactive image
ChemSpider	207306^Y
PubChem CID	237430
UNII	4JG7O04XYX^Y
InChI InChI=1S/C10H12N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h4,6H,1,5H2,2-3H3^Y Key: LFQSCWFLJHTTHZ-UHFFFAOYSA-N^Y Key: BTFHIKZOEZREBX-UHFFFAOYSA-N
SMILES Cn1cnc2c1c(=O)n(c(=O)n2C)CC=C
Properties
Chemical formula	C₁₀H₁₂N₄O₂
Molar mass	220.232 g·mol⁻¹
Appearance	White powder
Odor	odorless
Density	0.78945 g/cm³ (at 20 °C)^[1]
Melting point	−114.14 ± 0.03^[1] °C (−173.45 ± 0.05 °F; 159.01 ± 0.03 K)
Boiling point	78.23 ± 0.09^[1] °C (172.81 ± 0.16 °F; 351.38 ± 0.09 K)
Solubility in water	Miscible
log P	−0.18
Vapor pressure	5.95 kPa (at 20 °C)
Acidity (pK_a)	15.9 (H₂O), 29.8 (DMSO)^[2]^[3]
Magnetic susceptibility (χ)	−33.60·10⁻⁶ cm³/mol
Refractive index (n_D)	1.3611^[1]
Viscosity	1.2 mPa·s (at 20 °C), 1.074 mPa·s (at 25 °C)^[4]
Dipole moment	1.69 D^[5]
Hazards
GHS labelling:
Pictograms
Signal word	Danger
Hazard statements	H225, H319, H360D
Precautionary statements	P210, P233, P240, P241, P242, P305+P351+P338
NFPA 704 (fire diamond)	2 3 0
Flash point	14 °C (Absolute)^[7]
Lethal dose or concentration (LD, LC):
LD₅₀ (median dose)	7060 mg/kg (oral, rat) 3450 mg/kg (mouse) ^[10]
NIOSH (US health exposure limits):
PEL (Permissible)	TWA 1000 ppm (1900 mg/m³)^[8]
REL (Recommended)	TWA 1000 ppm (1900 mg/m³)^[8]
IDLH (Immediate danger)	3300 ppm ^[9]
Safety data sheet (SDS)	^[6]
Related compounds
Related compounds	Ethane Methanol
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). N verify (what is ^YN ?) Infobox references