CAS No.31112-62-6,Metrizamide Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	31112-62-6
Name:	Metrizamide

Formula:	C₁₈H₂₂I₃N₃O₈
Molecular Weight:	789.101
Synonyms:	D-Glucose,2-[3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)benzamido]-2-deoxy- (8CI);Amipaque;Telebrix 300;2-[3-Acetamido-5-(N-methylacetamido)-2,4,6-triiodobenzamido]-2-deoxy-D-glucose;D-Glucose, 2-[[3-(acetylamino)-5-(acetylmethylamino)-2,4,6-triiodobenzoyl]amino]-2-deoxy-;3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;
EINECS:	250-475-5
Density:	2.35 g/cm³
Melting Point:	222-224 °C
Boiling Point:	828.5 °C at 760 mmHg
Flash Point:	454.8 °C
Appearance:	white fine crystalline powder
Safety:	22-24/25
PSA:	168.66000
LogP:	0.43510

Synthetic route

: 31209-30-0
N-Methyl-3,5-diacetamido-2,4,6-triiodobenzoyl chloride

: 14131-63-6
D-glucosamine hydrochloride

: 7440-44-0
pyrographite

: 31112-62-6
metrizamide

Conditions

Conditions	Yield
With potassium carbonate In tetrahydrofuran; water; N,N-dimethyl-formamide

...Expand

Raw Materials

7440-44-0

31209-30-0

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Specification

The Metrizamide, with the CAS registry number 31112-62-6, is also known as 2-[3-Acetamido-5-(N-methylacetamido)-2,4,6-triiodobenzamido]-2-deoxy-D-glucose. It belongs to the product category of Active Pharmaceutical Ingredients. Its EINECS number is 250-475-5. This chemical's molecular formula is C₁₈H₂₂I₃N₃O₈ and molecular weight is 789.10. What's more, its systematic name is 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide. Its classification codes are: (1)Contrast media; (2)Diagnostic aid [radiopaque medium]; (3)Drug / Therapeutic Agent; (4)Human Data; (5)Reproductive Effect. You must not breathe dust. When using it, you should avoid contact with skin and eyes. It is mainly used as a contrast medium.

Physical properties of Metrizamide are: (1)ACD/LogP: -0.74; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -0.74; (4)ACD/LogD (pH 7.4): -0.74; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.41; (8)ACD/KOC (pH 7.4): 9.39; (9)#H bond acceptors: 11; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 107.08 Å²; (13)Index of Refraction: 1.761; (14)Molar Refractivity: 138.33 cm³; (15)Molar Volume: 335.7 cm³; (16)Polarizability: 54.83×10^-24cm³; (17)Surface Tension: 95.5 dyne/cm; (18)Density: 2.35 g/cm³; (19)Flash Point: 454.8 °C; (20)Enthalpy of Vaporization: 126.21 kJ/mol; (21)Boiling Point: 828.5 °C at 760 mmHg; (22)Vapour Pressure: 4.43E-29 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1
(2)InChIKey: BAQCROVBDNBEEB-UBYUBLNFSA-N
(3)Canonical SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC2C(C(C(OC2O)CO)O)O)I)N(C)C(=O)C)I
(4)Isomeric SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)I)N(C)C(=O)C)I

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
man	TDLo	intraspinal	143mg/kg (143mg/kg)	SPINAL CORD: MENINGEAL CHANGES	Southern Medical Journal. Vol. 77, Pg. 88, 1984.
mouse	LD50	intracrebral	2910mg/kg (2910mg/kg)		United States Patent Document. Vol. #4001323,
mouse	LD50	intraperitoneal	9950mg/kg (9950mg/kg)		United States Patent Document. Vol. #4001323,
mouse	LD50	intravenous	1534mg/kg (1534mg/kg)		Investigative Radiology. Vol. 15, Pg. S248, 1980.
mouse	LD50	oral	> 20gm/kg (20000mg/kg)		Drugs in Japan Vol. 6, Pg. 842, 1982.
mouse	LD50	subcutaneous	7500mg/kg (7500mg/kg)		Drugs in Japan Vol. 6, Pg. 842, 1982.
rabbit	LD50	intravenous	21763mg/kg (21763mg/kg)		Acta Radiologica, Supplementum. Vol. 335, Pg. 5, 1973.
rabbit	LD50	parenteral	207mg/kg (207mg/kg)		United States Patent Document. Vol. #4001323,
rabbit	LD50	unreported	> 622mg/kg (622mg/kg)		Journal of the American College of Toxicology. Vol. 9, Pg. 563, 1990.
rat	LD50	intracrebral	135mg/kg (135mg/kg)	BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS BEHAVIORAL: ANTICONVULSANT BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)	Radiology. Vol. 140, Pg. 713, 1981.
rat	LD50	intraperitoneal	9300mg/kg (9300mg/kg)		Drugs in Japan Vol. 6, Pg. 842, 1982.
rat	LD50	intravenous	13100mg/kg (13100mg/kg)		Drugs in Japan Vol. 6, Pg. 842, 1982.
rat	LD50	oral	> 20gm/kg (20000mg/kg)		Drugs in Japan Vol. 6, Pg. 842, 1982.
rat	LD50	subcutaneous	17mg/kg (17mg/kg)	SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Yakkyoku. Pharmacy. Vol. 32, Pg. 865, 1981.
rat	LD50	unreported	160mg/kg (160mg/kg)		Journal of the American College of Toxicology. Vol. 9, Pg. 563, 1990.