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: 5g, 25g, 10g, 100g, 500g
- 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 |
|---|---|---|---|---|
| 5g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 25g | >97% | 5 In Stock | Beijing | Inquiry |
| 10g | >97% | 4 In Stock | Shenzhen | Inquiry |
| 100g | >97% | 3 In Stock | Beijing | Inquiry |
| 500g | >97% | 0 Out of Stock | Shanghai | Inquiry |
1129-35-7 / methyl 4-cyanobenzoate
Methyl 4-cyanobenzoate | 4-Cyanobenzoic acid methyl ester | Benzoic acid, 4-cyano-, methyl ester
Basic Information
CAS
1129-35-7
Multi CAS
Yes
Molecular Formula
C9H7NO2
Molecular Weight
161.160000
Exact Mass
161.047678
SMILES
COC(=O)C1=CC=C(C=C1)C#N
InChI
InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,1H3
InChIKey
KKZMIDYKRKGJHG-UHFFFAOYSA-N
Synonyms
Methyl 4-cyanobenzoate
4-Cyanobenzoic acid methyl ester
Benzoic acid, 4-cyano-, methyl ester
Methyl p-cyanobenzoate
Benzoic acid, p-cyano-, methyl ester
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
42.5
TPSA
50.09
LogP / Solubility
WLOGP
1.34
MLOGP
1.18
XLogP3
2
Consensus LogP
1.51
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
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)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Acute Toxic
Irritant
Signal
Danger
GHS Hazard Statements
H301 (12.5%): Toxic if swallowed [Danger Acute toxicity, oral]
H302 (87.5%): Harmful if swallowed [Warning Acute toxicity, oral]
H311 (12.5%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H312 (87.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (62.5%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501
