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Cas Database

Name	Capecitabine	EINECS	604-948-1
CAS No.	154361-50-9	Density	1.49 g/cm³
PSA	122.91000	LogP	0.83320
Solubility	N/A	Melting Point	110-121 °C
Formula	C₁₅H₂₂FN₃O₆	Boiling Point	437.874oC at 760 mmHg
Molecular Weight	359.355	Flash Point	218.619oC
Transport Information	N/A	Appearance	Colourless solid
Safety	53-22-36/37-45	Risk Codes	45-60-61-68
Molecular Structure		Hazard Symbols	T
Synonyms	Xeloda (TN);Cytidine,5'-deoxy-5-fluoro-N-[(pentyloxy)- carbonyl]-;Pentyl [1-(3,4-dihydroxy-5-methyl-oxolan-2-yl)-5-fluoro-2-oxo-pyrimidin-4-yl]aminoformate；Capecitabine;pentyl (1-((2R,3R,4S,5R)-3,4-dihydroxy-5-methyltetrahydrofuran-2-yl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl)carbamate;	Article Data	31

Capecitabine Synthetic route

: 162204-20-8
N1-(2',3'-di-O-acetyl-5'-deoxy-β-D-ribofuranosyl)-5-fluoro-N4-(pentyloxycarbonyl)cytosine

: 154361-50-9
capecitabine

Conditions

Conditions	Yield
Stage #1: N1-(2',3'-di-O-acetyl-5'-deoxy-β-D-ribofuranosyl)-5-fluoro-N4-(pentyloxycarbonyl)cytosine With water; sodium hydroxide In methanol at -15℃; Stage #2: With hydrogenchloride In methanol; water at -15℃; pH=5;	98%
With potassium hydroxide In methanol at 0 - 15℃; for 1h; Reagent/catalyst;	96.1%
With sodium hydroxide In methanol; water at -10 - 5℃; for 1h; Autoclave;	87.5%

: 2',3'-bis-O-benzoyl-5'-deoxy-5-fluoro-N4-pentyloxycarbonyl cytidine

: 154361-50-9
capecitabine

Conditions

Conditions	Yield
With sodium hydroxide In methanol; water for 2h; Inert atmosphere;	96%

Capecitabine Chemical Properties

The Structure of Capecitabine (CAS NO.154361-50-9):

IUPAC: pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
Empirical Formula: C₁₅H₂₂FN₃O₆
Molecular Weight: 359.3501
H bond acceptors: 9
H bond donors: 3
Freely Rotating Bonds: 8
Polar Surface Area: 89.9 Å²
Index of Refraction: 1.6
Molar Refractivity: 82.32 cm³
Molar Volume: 240.5 cm³
Surface Tension: 51.3 dyne/cm
Density: 1.49 g/cm³
Melting point: 110-121 °C
Storage: Store in original container in a cool dark place.
Appearance: Colourless solid
Solubility in water: Slightly soluble
Categories: Active Pharmaceutical Ingredients; Antineoplastic; Bases & Related Reagents; Intermediates & Fine Chemicals; Nucleotides; Pharmaceuticals

Capecitabine Specification

Capecitabine , with CAS number of 154361-50-9, can be called Cytidine,5'-deoxy-5-fluoro-N-[(pentyloxy)- carbonyl]- ; (1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-carbamic acid pentyl ester ; pentyl N-[1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methyl-oxolan-2-yl]-5-fluoro-2-oxo-pyrimidin-4-yl]carbamate ; Capecitabine (JAN/USAN) ; Pentyl [1-(3,4-dihydroxy-5-methyl-oxolan-2-yl)-5-fluoro-2-oxo-pyrimidin-4-yl]aminoformate；Capecitabine ; Pentyl [1-(3,4-dihydroxy-5-methyl-oxolan-2-yl)-5-fluoro-2-oxo-pyrimidin-4-yl]aminoformate ; Capecitabine and its intermediates ; Capecitabine 99% . It is a colourless solid, Capecitabine (CAS NO.154361-50-9) can be used as an antineoplastic agent, a prodrug of doxifluridine. Capecitabine (CAS NO.154361-50-9) is an orally-administered chemotherapeutic agent used in the treatment of metastatic breast and colorectal cancers. Capecitabine (CAS NO.154361-50-9) is a prodrug, that is enzymatically converted to 5-fluorouracil in the tumor, where it inhibits DNA synthesis and slows growth of tumor tissue.

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