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CAS 2830214-77-0 1-(2-(2-(2-(2-Aminoethoxy)ethoxy)ethoxy)ethyl)-1H-pyrrole-2,5-dione 2,2,2-trifluoroacetate molecular structure lightbox
CAS RN: 2830214-77-0

1-(2-(2-(2-(2-Aminoethoxy)ethoxy)ethoxy)ethyl)-1H-pyrrole-2,5-dione 2,2,2-trifluoroacetate

Product Availability

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5 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250625 100mg In stock Shanghai Inquiry
Batchno.20250401 1g In stock Shanghai, Wuhan, Chengdu Inquiry
Batchno.20251024 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20250816 5g In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250803 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
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2830214-77-0 / 1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid

Mal-PEG3-NH2 TFA | 1-(2-(2-(2-(2-Aminoethoxy)ethoxy)ethoxy)ethyl)-1H-pyrrole-2,5-dione 2,2,2-trifluoroacetate | MFCD34184381

Standard CAS: 2830214-77-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2830214-77-0
Multi CAS
No
Molecular Formula
C14F3H21N2O7
Molecular Weight
386.320000
Exact Mass
386.130086
SMILES
C1=CC(=O)N(C1=O)CCOCCOCCOCCN.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C12H20N2O5.C2HF3O2/c13-3-5-17-7-9-19-10-8-18-6-4-14-11(15)1-2-12(14)16;3-2(4,5)1(6)7/h1-2H,3-10,13H2;(H,6,7)
InChIKey
XJFZSMGECVGGCF-UHFFFAOYSA-N
Synonyms
Mal-PEG3-NH2 TFA 1-(2-(2-(2-(2-Aminoethoxy)ethoxy)ethoxy)ethyl)-1H-pyrrole-2,5-dione 2,2,2-trifluoroacetate MFCD34184381 Mal-PEG3-NH2 (TFA) Mal-PEG3-NH2 trifluoroacetate

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.64
Rotatable bonds
11
H-bond acceptors
7
H-bond donors
2
Molar refractivity
81.06
TPSA
128.39

LogP / Solubility

WLOGP
-0.45
MLOGP
-0.37
XLogP3
-0.45
Consensus LogP
-0.42
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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