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: 0.25g, 1g, 5g, 10g, 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 |
|---|---|---|---|---|
| 0.25g | >97% | 2 In Stock | Shanghai | Inquiry |
| 1g | >97% | 2 In Stock | Beijing | Inquiry |
| 5g | >97% | 2 In Stock | Hong Kong | Inquiry |
| 10g | >97% | 1 In Stock | Shanghai | Inquiry |
| 25g | >97% | 1 In Stock | Hong Kong | Inquiry |
25978-68-1 / methyl 4-cyano-3-methylbenzoate
Basic Information
CAS
25978-68-1
Multi CAS
No
Molecular Formula
C10H9NO2
Molecular Weight
175.180000
Exact Mass
175.063329
SMILES
CC1=C(C=CC(=C1)C(=O)OC)C#N
InChI
InChI=1S/C10H9NO2/c1-7-5-8(10(12)13-2)3-4-9(7)6-11/h3-5H,1-2H3
InChIKey
LIXWSMOADOOTOR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
47.23
TPSA
50.09
LogP / Solubility
WLOGP
1.65
MLOGP
1.45
XLogP3
1.9
Consensus LogP
1.67
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
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)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
3-(trifluoromethyl)-1H-1,2,4-triazol-5-amine(SALTDATA: FREE)
- CAS RN: 25979-00-4
- Product Code: SSC-122739
-
-
-
-
