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QUIN 2-AM structure
QUIN 2-AM structure


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+
1. Names and Identifiers
1.1 Name
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.
1.4 CID
1.5 Molecular Formula
C38H43N3O18 (isomer)
1.6 Inchi
1.7 InChkey
1.8 Canonical Smiles
1.9 Isomers Smiles
2. Properties
2.1 Density
2.1 Boiling point
865.6 °C at 760 mmHg
2.1 Refractive index
2.1 Flash Point
477.3 °C
2.1 Precise Quality
2.1 PSA
2.1 logP
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
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
4.1 Risk Statements
4.1 Safety Statements
4.1 Hazard Declaration
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
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


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

Signal word


Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)

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.


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.


P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.


P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification


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
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Quin-2 acetoxymethyl ester
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  • Time: 2019/02/25
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  • Time: 2019/11/25
9. Realated Product Infomation