CAS No.122111-03-9,Gemcitabine hydrochloride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	122111-03-9
Name:	Gemcitabine hydrochloride
Article Data:	30

Formula:	C₉H₁₁F₂N₃O₄^.HCl
Molecular Weight:	299.662
Synonyms:	Gemcitabine HCl;2',2'-Difluorodeoxycytidine monohydrochloride;2'-Deoxy-2',2'-difluorocytidine monohydrochloride;2'-Deoxy-2',2'-difluorocytidine monohydrochloride (beta-isomer);
EINECS:	601-823-3
Density:	==
Melting Point:	>250 °C dec
Boiling Point:	482.7 °C at 760 mmHg
Flash Point:	245.7 °C
Appearance:	White crystalline granular, odorless
Hazard Symbols:	Xn,Xi
Risk Codes:	21-36/38-46-62-63
Safety:	25-26-36/37-53
PSA:	110.60000
LogP:	0.09460

Synthetic route

: 95058-81-4
gemcitabine

: 122111-03-9
gemcitabine hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In water; isopropyl alcohol at 20 - 70℃;	93.4%
With hydrogenchloride In water; acetone at 20℃; for 2h; Product distribution / selectivity;	91.5%
With hydrogenchloride In isopropyl alcohol at 0 - 5℃; for 2h; pH=2;	90%

: β-2'-deoxy-2',2'-difluorocytidine hemihydrate

: 122111-03-9
gemcitabine hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In water; acetone at 20℃; for 2h; Product distribution / selectivity;	91.9%
With hydrogenchloride In water; acetone at 20℃; for 2h; Product distribution / selectivity;	91.9%

: β-2'-deoxy-2',2'-difluorocytidine dihydrate

: 122111-03-9
gemcitabine hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In water; acetone at 20℃; for 2h; Product distribution / selectivity;	91.5%
With hydrogenchloride In water; acetone at 20℃; for 2h; Product distribution / selectivity;	91.5%

: 1445381-44-1
(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1(2H)-yl)-2-((benzoyloxy)methyl)-4,4-difluorotetrahydrofuran-3-yl benzoate

: 122111-03-9
gemcitabine hydrochloride

Conditions

Conditions	Yield
Stage #1: (2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1(2H)-yl)-2-((benzoyloxy)methyl)-4,4-difluorotetrahydrofuran-3-yl benzoate With ammonia In methanol at 20℃; for 6h; Inert atmosphere; Stage #2: With hydrogenchloride In water; isopropyl alcohol at 20℃; pH=2; Heating;	90%
With sodium methylate In methanol at 20℃; for 4h; Reagent/catalyst;	90%
Stage #1: (2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1(2H)-yl)-2-((benzoyloxy)methyl)-4,4-difluorotetrahydrofuran-3-yl benzoate With ammonium hydroxide In methanol at 20℃; for 16h; Stage #2: With hydrogenchloride In water; isopropyl alcohol at 20℃;	78%

: C18H33F2N3O4Si2

: 122111-03-9
gemcitabine hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In ethanol; water; acetone at 0 - 5℃; Green chemistry; Industrial scale;	88%

: 250698-52-3
3′,5′-O-bis(tert-butoxycarbonyl)-gemcitabine

A: 122111-03-9
gemcitabine hydrochloride

B: 5'-O-(tert-butoxycarbonyl)gemcitabine

Conditions

Conditions	Yield
With sodium carbonate In methanol at 24℃; for 4h; Hydrolysis;	A 10% B 85%

: 3',5'-di-O-benzoyl-β-2'-deoxy-2',2'-difluorocytidine

: 122111-03-9
gemcitabine hydrochloride

Conditions

Conditions	Yield
Stage #1: 3',5'-di-O-benzoyl-β-2'-deoxy-2',2'-difluorocytidine With ammonium hydroxide; water In methanol for 6h; Reflux; Stage #2: With hydrogenchloride In methanol; water at 20℃; for 12h; pH=3;	85%

: N-1-acetyl-2-deoxy-2,2-difluorocytidine 3,5-dicinnamonate

: 122111-03-9
gemcitabine hydrochloride

Conditions

Conditions	Yield
Stage #1: N-1-acetyl-2-deoxy-2,2-difluorocytidine 3,5-dicinnamonate With ammonia In methanol Stage #2: With hydrogenchloride In water	80%

: C30H21Cl2F2N3O7

: 122111-03-9
gemcitabine hydrochloride

Conditions

Conditions	Yield
Stage #1: C30H21Cl2F2N3O7 With ammonium hydroxide In methanol at 20℃; for 16h; Stage #2: With hydrogenchloride In water; isopropyl alcohol at 20℃;	79%

: 1173824-58-2
(2R,3R)-2-((benzoyloxy)methyl)-4,4-difluoro-5-hydroxyoxolan-3-yl benzoate

: 18027-23-1
4-(N-trimethylsilylacetamido)-2-trimethylsiloxypyrimidine

: 122111-03-9
gemcitabine hydrochloride

Conditions

Conditions	Yield
Stage #1: (2R,3R)-2-((benzoyloxy)methyl)-4,4-difluoro-5-hydroxyoxolan-3-yl benzoate With triethylamine In tetrahydrofuran at 0 - 5℃; Stage #2: 4-(N-trimethylsilylacetamido)-2-trimethylsiloxypyrimidine With trimethylsilyl trifluoromethanesulfonate In dichloromethane at 0 - 5℃; Stage #3: In methanol at 40℃;	50.5%

Raw Materials

Downstream Products

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Specification

The Gemcitabine hydrochloride, with the CAS registry number 122111-03-9, is also known as 4-Amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-pyrimidin-2-one hydrochloride. It belongs to the product categories of Intermediates & Fine Chemicals;Nucleotides;Pharmaceuticals.This chemical's molecular formula is C₂₀H₂₄O₂and molecular weight is 296.40. What's more,Its systematic name is Cytidine,2'-deoxy-2',2'-difluor-,monohydrochloride. Ii is a White crystalline granular, odorless. Gemcitabine hydrochloride is approved by the Food and Drug Administration (FDA) to be used by itself to treat pancreatic cancer that is advanced or has metastasized (spread to other parts of the body). It is used in patients who cannot be treated with surgery and have already been treated with other chemotherapy.[National Cancer Institute].

Physical properties about Gemcitabine hydrochloride are:
(1)#H bond acceptors: 7; (2)#H bond donors: 4 ; (3)#Freely Rotating Bonds: 4; (4)Polar Surface Area: 108.38 Å2; (5)Flash Point: 255.1 °C; (6)Enthalpy of Vaporization: 88.26 kJ/mol ; (7)Boiling Point: 498.2 °C at 760 mmHg; (8)Vapour Pressure: 5.15E-12 mmHg at 25°C.(9)Melting Point: >250°C dec; (10)Appearance: White crystalline granular, odorless.

Safety Information of Gemcitabine hydrochloride:
The Gemcitabine hydrochloride is harmful in contact with skin,may cause heritable genetic damage,possible risk of impaired fertility, and possible risk of harm to the unborn child.It is irritating to eyes and skin.Avoid contact with eyes.In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.When you use it wear suitable protective clothing and gloves.Avoid exposure - obtain special instruction before use.

Uses of Gemcitabine hydrochloride:
Gemcitabine hydrochloride can be used as an antineoplastic. It is a chemotherapy drug that is given as a treatment for some types of cancer. Gemcitabine hydrochloride is most commonly used to treat non small cell lung cancer, pancreatic,bladder cancer and breast cancer.

You can still convert the following datas into molecular structure:
(1)SMILES:Cl.N/C1=N/C(=O)N(/C=C1)C2O[C@H](CO)[C@@H](O)C2(F)F;
(2)Std. InChI:InChI=1S/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7?;/m1./s1;
(3)Std. InChIKey:OKKDEIYWILRZIA-UNPZIQMISA-N.

The toxicity data of Gemcitabine hydrochloride as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	500mg/kg (500mg/kg)		Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 42, Pg. 391, 2000.
rat	LD50	intravenous	236mg/kg (236mg/kg)		Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 42, Pg. 391, 2000.
women	TDLo	parenteral	300mg/kg/12W- (300mg/kg)	LUNGS, THORAX, OR RESPIRATION: "FIBROSIS, FOCAL (PNEUMOCONIOSIS)" LUNGS, THORAX, OR RESPIRATION: CONSOLIDATION LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Cancer Vol. 80, Pg. 286, 1997.