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CAS 2095-06-9 N N-DIGLYCIDYLANILINE molecular structure lightbox
CAS RN: 2095-06-9

N N-DIGLYCIDYLANILINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251031 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2095-06-9
  • Purity/Analytical Methods: >99.0%
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2095-06-9 / N,N-bis(oxiran-2-ylmethyl)aniline

Standard CAS: 2095-06-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2095-06-9
Multi CAS
No
Molecular Formula
C12H15NO2
Molecular Weight
205.250000
Exact Mass
205.110279
SMILES
C1C(O1)CN(CC2CO2)C3=CC=CC=C3
InChI
InChI=1S/C12H15NO2/c1-2-4-10(5-3-1)13(6-11-8-14-11)7-12-9-15-12/h1-5,11-12H,6-9H2
InChIKey
JAYXSROKFZAHRQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
58.14
TPSA
28.3

LogP / Solubility

WLOGP
1.29
MLOGP
1.14
XLogP3
1.4
Consensus LogP
1.28
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06

Drug-likeness / Medicinal Chemistry

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

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