QUIN 2-AM

Iupac Name：acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[[8-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-methoxyquinolin-2-yl]methoxy]-4-methylanilino]acetate

CAS No.: 83104-85-2

Molecular Weight：829.765

Modify Date.: 2022-11-29 05:42

Introduction: 2-[(2-Amino-5-methylphenoxy)methyl]-6-methoxy-8-aminoquinoline-N,N,N',N'-tetraacetic acid tetrakis(acetoxymethyl ester) View more+

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1. Names and Identifiers

1.1 Name: QUIN 2-AM
1.2 Synonyms: 2-[(2-amino-5-methylphenoxy)methyl]-6-methoxy-8-aminoquinoline-n,n,n',n'-tetraacetic acid tetrakis(acetoxymethyl ester) 2-[(2-AMINO-5-METHYLPHENOXY)METHYL]-6-METHOXY-8-AMINO-QUINOLINE-N,N,N',N'-TETRAACETIC ACID TETRAKIS(ACETOXYMETHYL-ESTER) 2-[[2-BIS(CARBOXYMETHYL)AMINO-5-METHYLPHENOXY]-METHYL]-6-METHOXY-8-BIS(CARBOXYMETHYL)AMINOQUINOLINE TETRAKIS(ACETOXYMETHYL) ESTER 8-Amino-2-[(2-amino-5-methylphenoxy)-methyl]-6-methoxyquinoline-N,N,N',N'-tetraacetic acid QUIN 2-AM QUIN-2 TETRAACETOXYMETHYL ESTER quin2-acetoxymethylester

1.3 CAS No.: 83104-85-2

1.4 CID: 105103

1.5 Molecular Formula: C38H43N3O18 (isomer)

1.6 Inchi: InChI=1S/C38H43N3O18/c1-23-7-10-31(40(14-34(46)56-19-52-24(2)42)15-35(47)57-20-53-25(3)43)33(11-23)51-18-29-9-8-28-12-30(50-6)13-32(38(28)39-29)41(16-36(48)58-21-54-26(4)44)17-37(49)59-22-55-27(5)45/h7-13H,14-22H2,1-6H3

1.7 InChkey: ANRZUBSJAOAXHS-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCC2=NC3=C(C=C(C=C3C=C2)OC)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C

1.9 Isomers Smiles: CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCC2=NC3=C(C=C(C=C3C=C2)OC)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C

2. Properties

2.1 Density: 1.36

2.1 Boiling point: 865.6 °C at 760 mmHg

2.1 Refractive index: 1.576

2.1 Flash Point: 477.3 °C

2.1 Precise Quality: 829.25400

2.1 PSA: 248.23000

2.1 logP: 1.99880

2.1 Solubility: DMSO: soluble

2.2 Λmax: 348 nm

2.3 Appearance: Yellow orange solid

2.4 Water Solubility: DMSO: soluble

2.5 StorageTemp: −20°C

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 23 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501

3.2 Usage: 2-[(2-Amino-5-methylphenoxy)methyl]-6-methoxy-8-aminoquinoline-N,N,N',N'-tetraacetic acid tetrakis(acetoxymethyl ester)

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: 26-36

4.1 Hazard Declaration: H315

4.1 Caution Statement: P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

4.1 WGK Germany: 3

4.1 Safety: Hazard Codes:Xi
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:26-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
WGK Germany:3

4.2 Specification

The Quin-2 acetoxymethyl ester, with the CAS registry number 83104-85-2, has the systematic name of (acetyloxy)methyl [{2-[(acetyloxy)methoxy]-2-oxoethyl}(2-{[8-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)-6-methoxyquinolin-2-yl]methoxy}-4-methylphenyl)amino]acetate, and it is also called Quin 2AM. The molecular formula of the chemical is C₃₈H₄₃N₃O₁₈.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.29; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.29; (4)ACD/LogD (pH 7.4): 3.29; (5)ACD/BCF (pH 5.5): 186.94; (6)ACD/BCF (pH 7.4): 187.11; (7)ACD/KOC (pH 5.5): 1470.88; (8)ACD/KOC (pH 7.4): 1472.21; (9)#H bond acceptors: 21; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 30; (12)Polar Surface Area: 248.23 Å²; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 201.8 cm³; (15)Molar Volume: 609.7 cm³; (16)Polarizability: 80×10^-24cm³; (17)Surface Tension: 55.8 dyne/cm; (18)Density: 1.36 g/cm³; (19)Flash Point: 477.3 °C; (20)Enthalpy of Vaporization: 125.8 kJ/mol; (21)Boiling Point: 865.6 °C at 760 mmHg; (22)Vapour Pressure: 2.25E-30 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCOC(=O)CN(c3ccc(cc3OCc1nc2c(cc(OC)cc2cc1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)C)CC(=O)OCOC(=O)C)C
(2)InChI: InChI=1/C38H43N3O18/c1-23-7-10-31(40(14-34(46)56-19-52-24(2)42)15-35(47)57-20-53-25(3)43)33(11-23)51-18-29-9-8-28-12-30(50-6)13-32(38(28)39-29)41(16-36(48)58-21-54-26(4)44)17-37(49)59-22-55-27(5)45/h7-13H,14-22H2,1-6H3
(3)InChIKey: ANRZUBSJAOAXHS-UHFFFAOYAM

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/…if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. Other Information

6.0 Mesh: Chemicals that bind to and remove ions from solutions. Many chelating agents function through the formation of COORDINATION COMPLEXES with METALS. (See all compounds classified as Chelating Agents.)|Chemicals that emit light after excitation by light. The wave length of the emitted light is usually longer than that of the incident light. Fluorochromes are substances that cause fluorescence in other substances, i.e., dyes used to mark or label other compounds with fluorescent tags. (See all compounds classified as Fluorescent Dyes.)

6.1 Mesh Entry Terms: quin-2 acetoxymethyl ester

7. Computational chemical data

Molecular Weight: 829.765g/mol
Molecular Formula: C₃₈H₄₃N₃O₁₈
Compound Is Canonicalized: True
XLogP3-AA: 3.9
Exact Mass: 829.25416153
Monoisotopic Mass: 829.25416153
Complexity: 1380
Rotatable Bond Count: 30
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 21
Topological Polar Surface Area: 248
Heavy Atom Count: 59
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB/PgAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAAAAAADAzhngcyzvMIFACoAyTyTASCiCAhMiAImCC/fJgeZuLEsbu3OCjmwBnc6Aew0LMOCEABQgACECAQgAKEAAQgQAAAAAAAAA==

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Glycine,N-[2-[(acetyloxy)methoxy]-2-oxoethyl]-N-[2-[[8-[bis[2-[(acetyloxy)methoxy]-2-oxoethyl]amino]-6-methoxy-2-quinolinyl]methoxy]-4-methylphenyl]-,(acetyloxy)methyl ester