Calcium ionophore I

Base Information

• Chemical Name: Calcium ionophore I
• CAS No.: 58801-34-6
• Molecular Formula: C38H71N2O8+
• Molecular Weight: 684.998
• European Community (EC) Number: 261-449-8
• Nikkaji Number: J297.032E
• Mol file: 58801-34-6.mol

Synonyms:ETH 1001;ETH-1001

Chemical Property of Calcium ionophore I

Chemical Property:

• Boiling Point: 715.1°Cat760mmHg
• PKA: -0.52±0.70(Predicted)
• Flash Point: 386.3°C
• PSA: 111.68000
• Density: 1g/cm³
• LogP: 7.64160
• Storage Temp.: 2-8°C
• Solubility.: Soluble in DMSO
• XLogP3: 8.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 35
• Exact Mass: 684.52886726
• Heavy Atom Count: 48
• Complexity: 759

Purity/Quality:

98%Min ^*data from raw suppliers

CA 1001 A neutral ionophore with extremely high selectivity for Ca ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCOC(=O)CCCCCCCCCCCN(C)C(=O)COC(C)C(C)OCC(=O)N(C)CCCCCCCCCCCC(=O)OCC
• Isomeric SMILES: CCOC(=O)CCCCCCCCCCCN(C)C(=O)CO[C@H](C)[C@@H](C)OCC(=O)N(C)CCCCCCCCCCCC(=O)OCC
• Description: Calcium ionophore I is a Ca2+-selective ionophore for biological membranes that can be used in microelectrodes for the determination of intracellular Ca2+-activities and of slowly changing Ca2+ levels.

Technology Process of Calcium ionophore I

There total 4 articles about Calcium ionophore I which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

12-methylamino-dodecanoic acid (7408-81-3) → 12-{[2-((1R,2R)-2-{[(11-Ethoxycarbonyl-undecyl)-methyl-carbamoyl]-methoxy}-1-methyl-propoxy)-acetyl]-methyl-amino}-dodecanoic acid ethyl ester (58801-34-6)

Guidance literature:

Multi-step reaction with 2 steps

1: HCl / Heating

2: Et₃N / benzene

With hydrogenchloride; triethylamine; In benzene;

DOI:10.1002/hlca.19750580605

Reference yield:

(R,R)-4,5-Dimethyl-3,6-dioxooctandisaeure (58774-53-1) → 12-{[2-((1R,2R)-2-{[(11-Ethoxycarbonyl-undecyl)-methyl-carbamoyl]-methoxy}-1-methyl-propoxy)-acetyl]-methyl-amino}-dodecanoic acid ethyl ester (58801-34-6)

Guidance literature:

Multi-step reaction with 2 steps

1: SOCl₂, DMF / benzene / Ambient temperature

2: Et₃N / benzene

With thionyl chloride; triethylamine; N,N-dimethyl-formamide; In benzene;

DOI:10.1002/hlca.19750580605

Reference yield:

diethyl (4R,5R)-4,5-dimethyl-3,6-dioxaoctane-1,8-dioate (58774-52-0) → 12-{[2-((1R,2R)-2-{[(11-Ethoxycarbonyl-undecyl)-methyl-carbamoyl]-methoxy}-1-methyl-propoxy)-acetyl]-methyl-amino}-dodecanoic acid ethyl ester (58801-34-6)

Guidance literature:

Multi-step reaction with 3 steps

1: aq. KOH / methanol / Heating

2: SOCl₂, DMF / benzene / Ambient temperature

3: Et₃N / benzene

With potassium hydroxide; thionyl chloride; triethylamine; N,N-dimethyl-formamide; In methanol; benzene;

DOI:10.1002/hlca.19750580605

upstream raw materials:

Ethyl-12-methylamino-laurat

((1R,2R)-2-Chlorocarbonylmethoxy-1-methyl-propoxy)-acetyl chloride

12-methylamino-dodecanoic acid

(R,R)-4,5-Dimethyl-3,6-dioxooctandisaeure