CAS No.479-18-5,Diprophylline Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	479-18-5
Name:	Diprophylline
Article Data:	13

Formula:	C₁₀H₁₄N₄O₄
Molecular Weight:	254.246
Synonyms:	Theophylline,7-(2,3-dihydroxypropyl)- (8CI);7-(2,3-Dihydroxypropyl)-1,3-dimethylxanthine;7-(2,3-Dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione;7-(2,3-Dihydroxypropyl)theophylline;AFI-phyllin;Aristophyllin;Asthmolysin;Astmophysine;Athmolysin;Circain;Coronarin;Diphyllin;Diphylline;Diphylline (pharmaceutical);Diprofillin;Diprophyllin;Glyfyllin;Glyphyllin;Glyphylline;Hyphylline;Isophyllen;Lufyllin;NSC40844;Neophyl;Neostenovasan;Neothyllin;Neothylline;Neutrafil;Neutrafillina;Neutraphylline;Prophyllen;Protheophylline;Purifilin;Silbephylline;Solufilin;Solufyllin;Tefilan;Theal;Theal ampules;Thefulan;
EINECS:	207-526-1
Density:	1.57g/cm³
Melting Point:	161-162 °C(lit.)
Boiling Point:	589.6 °C at 760 mmHg
Flash Point:	310.4 °C
Solubility:	33 g/100 mL (25 °C) in water
Appearance:	white to light yellow crystal powder
Hazard Symbols:	Xn, Xi
Risk Codes:	22-36/37/38
Safety:	36-36/37-26
PSA:	102.28000
LogP:	-2.21310

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Chemistry

Product Name: Diprophylline (CAS NO.479-18-5)

Molecular Formula: C₁₀H₁₄N₄O₄
Molecular Weight: 254.24g/mol
Mol File: 479-18-5.mol
EINECS: 207-526-1
Appearance: white to light yellow crystal powder
Melting Point: 161-162 °C(lit.)
Boiling point: 589.6 °C at 760 mmHg
Flash Point: 310.4 °C
Density: 1.57 g/cm³
Water Solubility: 33 g/100 mL (25 °C)
Index of Refraction: 1.688
Molar Refractivity: 61.49 cm³
Molar Volume: 161.1 cm³
Surface Tension: 66.8 dyne/cm
Enthalpy of Vaporization: 92.54 kJ/mol
Vapour Pressure: 9.57E-15 mmHg at 25°C
XLogP3-AA: -1.8
H-Bond Donor: 2
H-Bond Acceptor: 5
Structure Descriptors of Diprophylline (CAS NO.479-18-5):
IUPAC Name: 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O
InChI: InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
InChIKey: KSCFJBIXMNOVSH-UHFFFAOYSA-N
Product Categories: Alkaloids

Toxicity Data With Reference

1.	scu-rat LD50:1253 mg/kg	AEPPAE Naunyn-Schmiedebergs Archiv fuer Experimentelle Pathologie und Pharmakologie. 230 (1957),194.
2.	ivn-rat LD50:860 mg/kg	AEPPAE Naunyn-Schmiedebergs Archiv fuer Experimentelle Pathologie und Pharmakologie. 230 (1957),194.
3.	orl-mus LD50:1954 mg/kg	JPETAB Journal of Pharmacology and Experimental Therapeutics. 116 (1956),343.
4.	ipr-mus LD50:1052 mg/kg	ARZNAD Arzneimittel-Forschung. Drug Research. 8 (1958),190.
5.	scu-mus LD50:120 mg/kg	ARZNAD Arzneimittel-Forschung. Drug Research. 6 (1956),601.
6.	ivn-mus LD50:1080 mg/kg	RPOBAR Research Progress in Organic Biological and Medicinal Chemistry. 2 (1970),288.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Safety Information of Diprophylline (CAS NO.479-18-5):
Hazard Codes: Xn Harmful ,Xi Irritant
Risk Statements: 22-36/37/38
R22:Harmful if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 36-36/37-26
S36:Wear suitable protective clothing.
S36/37:Wear suitable protective clothing and gloves.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 3
RTECS: XH5100000

Specification

Diprophylline , its CAS NO. is 479-18-5, the synonyms are 7-(2,3-Dihydroxypropyl)theophylline ; 7-(2,3-Dihydroxypropyl)-1,3-dimethyl-purine-2,6-dione .