CAS RN: 1187-11-7
ACETYLMALONONITRILE
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-018612
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1187-11-7 / 2-acetylpropanedinitrile
Acetylmalononitrile | DTXSID30392662 | RefChem:552507
Basic Information
CAS
1187-11-7
Multi CAS
No
Molecular Formula
C5H4N2O
Molecular Weight
108.100000
Exact Mass
108.032363
SMILES
CC(=O)C(C#N)C#N
InChI
InChI=1S/C5H4N2O/c1-4(8)5(2-6)3-7/h5H,1H3
InChIKey
FGRLXMNNTHBYKL-UHFFFAOYSA-N
Synonyms
Acetylmalononitrile
DTXSID30392662
RefChem:552507
DTXCID80343523
624-773-4
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
25.4
TPSA
64.65
LogP / Solubility
WLOGP
0.24
MLOGP
0.2
XLogP3
-0.2
Consensus LogP
0.08
Log S (ESOL)
-0.59
Class (ESOL)
Very soluble
Log S (Ali)
-0.62
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.68
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)
-3.21
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)
Irritant
Signal
Warning
GHS Hazard Statements
H302+H312 (100%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
