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: 1g, 5g, 10g, 100g, 25g
- Available purity: >97%
- Inventory rows with stock: 5
- 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 |
|---|---|---|---|---|
| 1g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 5g | >97% | 5 In Stock | Beijing | Inquiry |
| 10g | >97% | 5 In Stock | Shanghai | Inquiry |
| 100g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 25g | >97% | 4 In Stock | Hong Kong | Inquiry |
60710-80-7 / 3-amino-4-methylbenzonitrile
Basic Information
CAS
60710-80-7
Multi CAS
Yes
Molecular Formula
C8H8N2
Molecular Weight
132.160000
Exact Mass
132.068748
InChI
InChI=1S/C8H8N2/c1-6-2-3-7(5-9)4-8(6)10/h2-4H,10H2,1H3
InChIKey
IEWMNQUBZPVSSV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.31
TPSA
49.81
LogP / Solubility
WLOGP
1.45
MLOGP
1.27
XLogP3
0.5
Consensus LogP
1.07
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
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)
-2.5
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
1.5
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