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CAS 1571103-88-2 1,1′-(butane-1,4-diyl)bis(3-(2-(2-(2-aminoethoxy)ethoxy)ethyl)urea) molecular structure lightbox
CAS RN: 1571103-88-2

1,1′-(butane-1,4-diyl)bis(3-(2-(2-(2-aminoethoxy)ethoxy)ethyl)urea)

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260122 100mg In stock Shanghai Inquiry
Batchno.20250402 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
Batchno.20260126 1g In stock Shanghai Inquiry
Batchno.20260526 250mg In stock Shanghai Inquiry
  • Product code: LINB927231
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1571103-88-2 / 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]butyl]urea;dihydrochloride

Standard CAS: 1571103-88-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1571103-88-2
Multi CAS
No
Molecular Formula
C18H42Cl2N6O6
Molecular Weight
509.500000
Exact Mass
508.254289
SMILES
C(CCNC(=O)NCCOCCOCCN)CNC(=O)NCCOCCOCCN.Cl.Cl
InChI
InChI=1S/C18H40N6O6.2ClH/c19-3-9-27-13-15-29-11-7-23-17(25)21-5-1-2-6-22-18(26)24-8-12-30-16-14-28-10-4-20;;/h1-16,19-20H2,(H2,21,23,25)(H2,22,24,26);2*1H
InChIKey
CPPRLJOKJOUBPW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.89
Rotatable bonds
21
H-bond acceptors
8
H-bond donors
6
Molar refractivity
127.92
TPSA
171.22

LogP / Solubility

WLOGP
-0.81
MLOGP
-0.67
XLogP3
-0.81
Consensus LogP
-0.76
Log S (ESOL)
-1.1
Class (ESOL)
Soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.4

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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