Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2091152-38-2 / 2-(1-aminocyclopropyl)acetonitrile
Basic Information
CAS
2091152-38-2
Multi CAS
No
Molecular Formula
C5H8N2
Molecular Weight
96.130000
Exact Mass
96.068748
SMILES
C1CC1(CC#N)N
InChI
InChI=1S/C5H8N2/c6-4-3-5(7)1-2-5/h1-3,7H2
InChIKey
OKDXCVGIVIHVFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
26.38
TPSA
49.81
LogP / Solubility
WLOGP
0.39
MLOGP
0.33
XLogP3
-0.1
Consensus LogP
0.21
Log S (ESOL)
-0.62
Class (ESOL)
Very soluble
Log S (Ali)
-0.63
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.73
Class (SILICOS-IT)
Very 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)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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