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, 1g, 0.25g, 25g, 5g, 10g
- Available purity: >97%
- Inventory rows with stock: 4
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | >97% | 2 In Stock | Shanghai | Inquiry |
| 1g | >97% | 2 In Stock | Hong Kong | Inquiry |
| 0.25g | >97% | 1 In Stock | Shanghai | Inquiry |
| 25g | >97% | 1 In Stock | Shenzhen | Inquiry |
| 5g | >97% | 0 Out of Stock | Beijing | Inquiry |
| 10g | >97% | 0 Out of Stock | Beijing | Inquiry |
120351-94-2 / 3-(2-aminoethoxy)benzonitrile
3-(2-aminoethoxy)benzonitrile | MFCD16495888 | Benzonitrile, 3-(2-aminoethoxy)-
Basic Information
CAS
120351-94-2
Multi CAS
No
Molecular Formula
C9H10N2O
Molecular Weight
162.190000
Exact Mass
162.079313
SMILES
C1=CC(=CC(=C1)OCCN)C#N
InChI
InChI=1S/C9H10N2O/c10-4-5-12-9-3-1-2-8(6-9)7-11/h1-3,6H,4-5,10H2
InChIKey
XRXLMRKNZYUOND-UHFFFAOYSA-N
Synonyms
3-(2-aminoethoxy)benzonitrile
MFCD16495888
Benzonitrile, 3-(2-aminoethoxy)-
SCHEMBL3523783
SCHEMBL31483009
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.71
TPSA
59.04
LogP / Solubility
WLOGP
0.9
MLOGP
0.78
XLogP3
0.7
Consensus LogP
0.79
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
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)
-3.07
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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