(acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-({8-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-6-methoxyquinolin-2-yl}methoxy)-4-methylphenyl]amino)acetate

• ChemBase ID: 130882
• Molecular Formular: C38H43N3O18
• Molecular Mass: 829.75732
• Monoisotopic Mass: 829.25416155
• SMILES: Cc1ccc(c(c1)OCc1ccc2cc(cc(c2n1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OC)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
• Canonical SMILES: COc1cc2ccc(nc2c(c1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)COc1cc(C)ccc1N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
• 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
• InChIKey: ANRZUBSJAOAXHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-({8-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-6-methoxyquinolin-2-yl}methoxy)-4-methylphenyl]amino)acetate
• IUPAC Traditional name: (acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-({8-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-6-methoxyquinolin-2-yl}methoxy)-4-methylphenyl]amino)acetate
• Synonyms: Tetrakis(acetoxymethyl) 8-amino-2-[(2-amino-5-methylphenoxy)methyl]-6-methoxyquinoline-N,N,N′,N′-tetraacetate; 2-[(2-Amino-5-methylphenoxy)methyl]-6-methoxy-8-aminoquinoline-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; Quin 2-AM

Database IDs

• CAS Number: 83104-85-2
• MDL Number: MFCD00010285
• Beilstein Number: 8181991
• PubChem SID: 24899332; 162225160
• PubChem CID: 105103

CALCULATED PROPERTIES

• H Acceptors: 13
• H Donor: 0
• LogD (pH = 5.5): 2.2898664
• LogD (pH = 7.4): 2.2910044
• Log P: 2.291019
• Molar Refractivity: 195.3225 cm^3
• Polarizability: 78.93035 Å^3
• Polar Surface Area: 248.23 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥90%
• Impurities: <1% ethyl alcohol
• Shipped in: dry ice
• Empirical Formula (Hill Notation): C38H43N3O18

DETAILS

Sigma Aldrich - 862150

Application
Fluorescent, highly selective calcium-ion indicator.1

Sigma Aldrich - Q4875

Application
Cell permeable fluorescent probe for Ca2+ that gives a large shift in the UV absorption spectrum and a 20-fold increase in fluorescence upon Ca2+ binding