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CAS 2112731-46-9 Methyltetrazine-amido-PEG7-azide molecular structure lightbox
CAS RN: 2112731-46-9

Methyltetrazine-amido-PEG7-azide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250805 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2112731-46-9
  • Purity/Analytical Methods: >99.0%
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2112731-46-9 / 3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]propanamide

Standard CAS: 2112731-46-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2112731-46-9
Multi CAS
No
Molecular Formula
C27H42N8O8
Molecular Weight
606.700000
Exact Mass
606.312560
SMILES
CC1=NN=C(N=N1)C2=CC=C(C=C2)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-]
InChI
InChI=1S/C27H42N8O8/c1-23-31-33-27(34-32-23)25-4-2-24(3-5-25)22-29-26(36)6-8-37-10-12-39-14-16-41-18-20-43-21-19-42-17-15-40-13-11-38-9-7-30-35-28/h2-5H,6-22H2,1H3,(H,29,36)
InChIKey
PQDMYSBOSSHIPG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
12
Fraction Csp3
0.67
Rotatable bonds
27
H-bond acceptors
13
H-bond donors
1
Molar refractivity
154
TPSA
194.03

LogP / Solubility

WLOGP
1.67
MLOGP
1.52
XLogP3
-0.4
Consensus LogP
0.93
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-8.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.23

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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