CAS No.57852-57-0,Idarubicin hydrochloride Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	57852-57-0
Name:	Idarubicin hydrochloride
Article Data:	7

Formula:	C₂₆H₂₇NO₉.HCl
Molecular Weight:	533.963
Synonyms:	Idarubicin HCl;5,12-Naphthacenedione,9-acetyl-7-[(3-amino-2,3,6-trideoxy-a-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,9,11-trihydroxy-,hydrochloride, (7S,9S)- (9CI);4-DMD HCl;4-Demethoxydaunorubicin hydrochloride;Zavedos;
EINECS:	260-990-7
Melting Point:	183-185°C
Boiling Point:	725.4 °C at 760 mmHg
Flash Point:	392.5 °C
Hazard Symbols:	T+, Xn
Risk Codes:	60-61-28-40
Safety:	53-45-36-22
Transport Information:	UN 2811
PSA:	176.61000
LogP:	2.52260

Synthetic route

: 58957-92-9
idarubicin

: 57852-57-0
idarubicin hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In chloroform; isopropyl alcohol	95%
With hydrogenchloride In methanol; dichloromethane pH=3;	4.2 g
With hydrogenchloride In methanol; ethanol; dichloromethane; water at 30 - 40℃; for 0.333333h; pH=Ca. 3; Inert atmosphere;	4.2 g

: 60660-74-4
(+)-N-Trifluoroacetyl-4-demethoxydaunorubicin

: 57852-57-0
idarubicin hydrochloride

Conditions

Conditions	Yield
Stage #1: (+)-N-Trifluoroacetyl-4-demethoxydaunorubicin With water; sodium hydroxide at 20℃; for 1h; Stage #2: With hydrogenchloride In water pH=8;	80%
With sodium hydroxide In water for 0.5h; Ambient temperature;	77%
Stage #1: (+)-N-Trifluoroacetyl-4-demethoxydaunorubicin With sodium hydroxide In water at 30℃; for 0.5h; Stage #2: With hydrogenchloride In chloroform; water; butan-1-ol pH=3.5;
Stage #1: (+)-N-Trifluoroacetyl-4-demethoxydaunorubicin With sodium hydroxide In water at 30℃; for 0.5h; Stage #2: With hydrogenchloride In water pH=7;

: C34H35NO10

: 57852-57-0
idarubicin hydrochloride

Conditions

Conditions	Yield
Stage #1: C34H35NO10 With palladium(II) hydroxide In tetrahydrofuran at 40℃; for 4h; Stage #2: With hydrogenchloride In methanol; diethyl ether pH=3;	77%

: C34H33NO11

: 57852-57-0
idarubicin hydrochloride

Conditions

Conditions	Yield
Stage #1: C34H33NO11 With palladium(II) hydroxide In tetrahydrofuran at 40℃; for 4h; Stage #2: With hydrogenchloride In methanol; dichloromethane pH=3;	74%

: 52583-22-9
2,3,6-trideoxy-1,4-di-O-p-nitrobenzoyl-3-trifluoroacetamido-L-lyxopyranose

: 57852-57-0
idarubicin hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 1.) Trimethylsilyl triflate, 4A mol. sieves / 1.) CH2Cl2-Et2O (3:1), -40 deg C than -3 - -5 deg C, 1h; 2.) -15 deg C, 2.5 hrs 2: 0.1 mol dm-3 NaOH / CH2Cl2; methanol / 0.5 h / 0 °C 3: 77 percent / 0.1 mol dm-3 NaOH / H2O / 0.5 h / Ambient temperature View Scheme

: 60660-75-5
(7S,9S)-idarubicinone

: 57852-57-0
idarubicin hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 1.) Trimethylsilyl triflate, 4A mol. sieves / 1.) CH2Cl2-Et2O (3:1), -40 deg C than -3 - -5 deg C, 1h; 2.) -15 deg C, 2.5 hrs 2: 0.1 mol dm-3 NaOH / CH2Cl2; methanol / 0.5 h / 0 °C 3: 77 percent / 0.1 mol dm-3 NaOH / H2O / 0.5 h / Ambient temperature View Scheme
Multi-step reaction with 3 steps 1: 51 percent / Silver triflate 2: 0.1 mol dm-3 NaOH / CH2Cl2; methanol / 0.5 h / 0 °C 3: 77 percent / 0.1 mol dm-3 NaOH / H2O / 0.5 h / Ambient temperature View Scheme
Multi-step reaction with 2 steps 2: 77 percent / 0.1 mol dm-3 NaOH / H2O / 0.5 h / Ambient temperature View Scheme

: 63700-25-4
1-chloro-2,3,6-trideoxy-4-O-p-nitrobenzoyl-3-trifluoroacetamido-L-lyxohexopyranose

: 57852-57-0
idarubicin hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 51 percent / Silver triflate 2: 0.1 mol dm-3 NaOH / CH2Cl2; methanol / 0.5 h / 0 °C 3: 77 percent / 0.1 mol dm-3 NaOH / H2O / 0.5 h / Ambient temperature View Scheme

: 51996-45-3, 56354-08-6, 64429-67-0, 71952-66-4, 122350-89-4
2,3,6-Trideoxy-3-trifluoroacetamido-L-lixo-hexopyranose

: 57852-57-0
idarubicin hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 51 percent / diethyl ether 3: 77 percent / 0.1 mol dm-3 NaOH / H2O / 0.5 h / Ambient temperature View Scheme

: 91108-50-8
(-)-3-N-trifluoroacetyl-1,4-bis(O-trifluoroacetyl)-L-daunosamine

: 57852-57-0
idarubicin hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 2: 77 percent / 0.1 mol dm-3 NaOH / H2O / 0.5 h / Ambient temperature View Scheme

: 82343-11-1, 84276-23-3, 103665-89-0
(-)-4'-O-p-Nitrobenzoyl-N-trifluoroacetyl-4-demethoxydaunorubicin

: 57852-57-0
idarubicin hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 0.1 mol dm-3 NaOH / CH2Cl2; methanol / 0.5 h / 0 °C 2: 77 percent / 0.1 mol dm-3 NaOH / H2O / 0.5 h / Ambient temperature View Scheme

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Chemistry

IUPAC Name: (7S,9S)-9-Acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione hydrochloride
Synonyms of 4-Demethoxydaunorubicin hydro-chloride (CAS NO.57852-57-0): (1S,3S)-3-Acetyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-6,11-dioxo-1-naphthacenyl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside, hydrochloride ; (1S,3S)-3-Acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside hydrochloride ; (1S,3S)-3-Acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside hydrochloride (1:1) ; (7S,9S)-9-Acetyl-7-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-6,9,11-trihydroxy-7,8,9,10-tetrahydrotetracen-5,12-dionhydrochlorid ; (7S,9S)-9-Acétyl-7-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-6,9,11-trihydroxy-7,8,9,10-tétrahydrotétracène-5,12-dione chlorhydrate
Product Categories: API;Drug Analogues;Intermediates & Fine Chemicals;Pharmaceuticals
CAS NO: 57852-57-0
Molecular Formula: C₂₆H₂₈ClNO₉
Molecular Weight: 533.95
Molecular Structure:
EINECS: 260-990-7
Mol File: 57852-57-0.mol
H bond acceptors: 10
H bond donors: 6
Freely Rotating Bonds: 8
Polar Surface Area: 109.83 Å²
Flash Point: 392.5 °C
Enthalpy of Vaporization: 111.2 kJ/mol
Boiling Point: 725.4 °C at 760 mmHg
Vapour Pressure: 4.34E-22 mmHg at 25°C
Melting point: 183-185°C
Storage temp: 2-8°C
SMILES: Cl.O=C2c1c(O)c5c(c(O)c1C(=O)c3ccccc23)C[C@@](O)(C(=O)C)C[C@@H]5O[C@@H]4O[C@H]([C@@H](O)[C@@H](N)C4)C
InChI: InChI=1/C26H27NO9.ClH/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31;/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3;1H/t10-,15-,16-,17-,21+,26-;/m0./s1
InChIKey: JVHPTYWUBOQMBP-RVFAQHLVBA
Std. InChI: InChI=1S/C26H27NO9.ClH/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31;/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3;1H/t10-,15-,16-,17-,21+,26-;/m0./s1
Std. InChIKey: JVHPTYWUBOQMBP-RVFAQHLVSA-N

Uses

4-Demethoxydaunorubicin hydro-chloride (CAS NO.57852-57-0) is orally active anthracycline , analog of Daunorubicin and Antineoplastic.

Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
dog	LD	intravenous	> 500ug/kg (0.5mg/kg)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 364, 1995.
mouse	LD50	intravenous	4100ug/kg (4.1mg/kg)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 364, 1995.
mouse	LD50	oral	13980ug/kg (13.98mg/kg)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 364, 1995.
mouse	LD50	subcutaneous	4690ug/kg (4.69mg/kg)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 364, 1995.
mouse	LDLo	intraperitoneal	700ug/kg (0.7mg/kg)	Cancer Treatment Reports. Vol. 60, Pg. 829, 1976.
rat	LD50	intravenous	3080ug/kg (3.08mg/kg)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 364, 1995.
rat	LD50	oral	5430ug/kg (5.43mg/kg)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 364, 1995.
rat	LD50	subcutaneous	2930ug/kg (2.93mg/kg)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 364, 1995.

Safety Profile

A poison by ingestion, subcutaneous, intravenous, and intraperitoneal routes. When heated to decomposition it emits toxic vapors of NO_x, HCl, and Cl⁻.
Hazard Codes: Very T+ Harmful Xn
Risk Statements: 60-61-28-40
R28: Very toxic if swallowed.
R40: Limited evidence of a carcinogenic effect.
R60: May impair fertility.
R61: May cause harm to the unborn child.
Safety Statements: 53-45-36-22
S22: Do not breathe dust.
S36: Wear suitable protective clothing.
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S53: Avoid exposure - obtain special instructions before use.
RIDADR: UN2811
RTECS: HB7877000