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Name	Pentoxifylline	EINECS	229-374-5
CAS No.	6493-05-6	Density	1.31 g/cm³
PSA	78.89000	LogP	0.19300
Solubility	N/A	Melting Point	98-100°C
Formula	C₁₃H₁₈N₄O₃	Boiling Point	531.3 °C at 760 mmHg
Molecular Weight	278.311	Flash Point	275.1 °C
Transport Information	N/A	Appearance	White to off-white solid
Safety	36	Risk Codes	22
Molecular Structure		Hazard Symbols	Xn
Synonyms	Theobromine,1-(5-oxohexyl)- (7CI,8CI);1-(5-Oxohexyl)-3,7-dimethylxanthine;1-(5-Oxohexyl)theobromine;3,7-Dihydro-3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6-dione;3,7-Dimethyl-1-(5-oxohexyl)-1H,3H-purin-2,6-dione;3,7-Dimethyl-1-(5-oxohexyl)xanthine;Agapurin;Agapurin Retard;Azupentat;BL191;Dimethyloxohexylxanthine;Durapental;EHT 0202;NSC 637086;Oxpentifylline;Pentoxifyllin;Pentoxifylline;Pentoxiphyllin;Pentoxiphylline;Pentoxyfilline;Pentoxyphyllin;Pexal;Rentylin;Torental;Trental;Vasotal;Vazofirin;	Article Data	17

Pentoxifylline Synthetic route

: 83-67-0
theobromine /

: (5-oxohexyl) mesylate

: 6493-05-6
pentoxyphylline

Conditions

Conditions	Yield
With potassium carbonate In ethanol; water at 50℃; for 16h;	91.1%

: 83-67-0
theobromine /

: 10226-29-6
6-Bromo-2-hexanone

: 6493-05-6
pentoxyphylline

Conditions

Conditions	Yield
With sodium hydroxide In isopropyl alcohol at 120℃; for 24h; Yield given;

: 83-67-0
theobromine /

: 10226-30-9
6-chloro-2-hexanone

: 6493-05-6
pentoxyphylline

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 110℃; for 18h;

: 83-67-0
theobromine /

: 6493-05-6
pentoxyphylline

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: sodium methylate / methanol / Inert atmosphere; Reflux 2: sodium iodide / acetone / Reflux 3: (2-(dimethylamino)-N-(quinolin-8-yl)acetamido)nickel(II) chloride; manganese / N,N-dimethyl-formamide / 16 h / 20 °C / Sealed tube View Scheme

: 78449-22-6
1-(4-chlorobutyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

: 6493-05-6
pentoxyphylline

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium iodide / acetone / Reflux 2: (2-(dimethylamino)-N-(quinolin-8-yl)acetamido)nickel(II) chloride; manganese / N,N-dimethyl-formamide / 16 h / 20 °C / Sealed tube View Scheme

: C15H17N3NiO2

: 1-(4-iodobutyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

: 6493-05-6
pentoxyphylline

Conditions

Conditions	Yield
With manganese; (2-(dimethylamino)-N-(quinolin-8-yl)acetamido)nickel(II) chloride In N,N-dimethyl-formamide at 20℃; for 16h; Sealed tube;	16.6 mg

: 6493-05-6
pentoxyphylline

: 1185879-03-1
3,7-dimethyl-1-(4,4,6,6,6-pentadeutero-5-oxohexyl)-1H-purine-2,6(3H,7H)-dione

Conditions

Conditions	Yield
With water-d2; potassium carbonate In toluene at 55 - 87℃;	99.96%
Stage #1: pentoxyphylline With water-d2; potassium carbonate for 24h; Reflux; Stage #2: With water-d2 for 24h; Reflux;	93%
With water-d2; potassium carbonate for 48h; Reflux;	93%
With water-d2; potassium carbonate In toluene at 87℃;	90%
With water-d2; potassium carbonate In toluene at 85 - 87℃; for 4h;

: 6493-05-6
pentoxyphylline

: C13H17(2)HN4O3

Conditions

Conditions	Yield
With potassium tert-butylate; deuterium In tetrahydrofuran at 55℃; under 750.075 Torr; for 24h; regioselective reaction;	99%
With deuteromethanol; silver carbonate In tetrahydrofuran at 50℃; for 24h;	98%
With [(N,N’-bis(1R,2R,3R,5S)-(−)-isopinocampheyl-1,2-ethanediimine-radical)NiI(μ2-H)]2; deuterium In tetrahydrofuran at -196 - 45℃; under 760.051 Torr; for 24h; Sealed tube;	93%

: 6493-05-6
pentoxyphylline

: 6493-06-7, 100324-80-9, 100324-81-0
1-(5-hydroxyhexyl)theobromine

Conditions

Conditions	Yield
With methanol; sodium tetrahydroborate In acetonitrile at 0 - 20℃; for 3.33333h;	95%
With sodium tetrahydroborate In methanol at 20℃;	92%
With sodium tetrahydroborate In methanol for 1h;	80%

: 6493-05-6
pentoxyphylline

A: 100324-81-0
lisofylline

B: 100324-80-9
(+)-(S)-3,7-dimethyl-1-(5-hydroxyhexyl)-3,7-dihydropurine-2,6-dione

Conditions

Conditions	Yield
With Saccharomyces cerevisiae KKPU In phosphate buffer at 30℃; for 120h; Product distribution; Further Variations:; Solvents; Temperatures; Reagents; time;	A 95% B n/a
With potassium tert-butylate; hydrogen; C106H135ClIrNO2P2 In propan-1-ol at 20℃; under 6080.41 - 9120.61 Torr; Glovebox; Overall yield = 99 percent; Optical yield = 86 percent ee;
Multi-step reaction with 2 steps 1: sodium tetrahydroborate / methanol; dichloromethane / 0.67 h / 0 - 5 °C 2: immobilized Candida antarctica type B lipase Chirazyme L-2, C-3 / chloroform / 1 h / 60 °C / Sealed tube View Scheme

Pentoxifylline Chemical Properties

IUPAC Name:3,7-Dimethyl-1-(5-oxohexyl)purine-2,6-dione
Synonyms 3,7-Dimethyl-1-(5-oxohexyl)purine-2,6-dione ; 3,9-Dimethyl-1-(5-oxohexyl)-2,3,6,9-tetrahydro-1H-purine-2,6-dione
Product Categories: All Inhibitors;Inhibitors;Intermediates & Fine Chemicals;Pharmaceuticals;Cyclic Nucleotide related;pentoxifylline
Molecular Structure of Pentoxifylline (CAS NO. 6493-05-6) :
Molecular Formula of Pentoxifylline (CAS NO. 6493-05-6) : C₁₃H₁₈N₄O₃
Molecular Weight of Pentoxifylline (CAS NO. 6493-05-6) : 278.31
CAS NO: 6493-05-6
EINECS: 229-374-5
Mol File: 6493-05-6.mol
Index of Refraction: 1.62
Surface Tension: 50.5 dyne/cm
Density: 1.31 g/cm³
Flash Point: 275.1 °C
Enthalpy of Vaporization: 80.68 kJ/mol
Boiling Point: 531.3 °C at 760 mmHg
Vapour Pressure: 2.27E-11 mmHg at 25°C
Melting point: 98-100°C
Solubility: H₂O: ≥43 mg/mL
Appearance: Pentoxifylline (CAS NO. 6493-05-6)color white solid

Pentoxifylline Uses

A metabolite of Pentoxifylline (CAS NO. 6493-05-6). Methylxanthine derivative that improves blood flow by decreasing blood viscosity. Phosphodiesterase inhibitor. Inhibits the synthesis of tumor necrosis factor a (TNF-a)

Pentoxifylline Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	239mg/kg (239mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 21, Pg. 1446, 1971.
mouse	LD50	intravenous	108mg/kg (108mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 8, Pg. 267, 1977.
mouse	LD50	oral	1225mg/kg (1225mg/kg)		Drugs in Japan Vol. 6, Pg. 779, 1982.
mouse	LD50	subcutaneous	480mg/kg (480mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 8, Pg. 267, 1977.
rabbit	LD50	intravenous	100mg/kg (100mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 8, Pg. 267, 1977.
rat	LD50	intraperitoneal	230mg/kg (230mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 9, Pg. 13, 1981.
rat	LD50	intravenous	231mg/kg (231mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 21, Pg. 1446, 1971.
rat	LD50	oral	1170mg/kg (1170mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 9, Pg. 13, 1981.
rat	LD50	subcutaneous	375mg/kg (375mg/kg)		Oyo Yakuri. Pharmacometrics. Vol. 15, Pg. 153, 1978.
women	TDLo	oral	80mg/kg (80mg/kg)	CARDIAC: PULSE RATE	British Medical Journal. Vol. 288, Pg. 26, 1984.

Pentoxifylline Safety Profile

Hazard Codes Harmful Xn
Risk Statements 22
R22:Harmful if swallowed.
Safety Statements 36
S36:Wear suitable protective clothing.
WGK Germany 3
RTECS XH2475000

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