CAS RN: 13906-90-6
2-benzylaziridine
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS13906-90-6
- Purity/Analytical Methods: >99.0%
13906-90-6 / 2-benzylaziridine
Basic Information
CAS
13906-90-6
Multi CAS
No
Molecular Formula
C9H11N
Molecular Weight
133.190000
Exact Mass
133.089149
SMILES
C1C(N1)CC2=CC=CC=C2
InChI
InChI=1S/C9H11N/c1-2-4-8(5-3-1)6-9-7-10-9/h1-5,9-10H,6-7H2
InChIKey
LKQAJXTWYDNYHK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
41.94
TPSA
21.94
LogP / Solubility
WLOGP
1.2
MLOGP
1.05
XLogP3
1.6
Consensus LogP
1.28
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
Class (SILICOS-IT)
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)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501
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