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: ≥97%
- 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 | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
17640-15-2 / methyl cyanoformate
Basic Information
CAS
17640-15-2
Multi CAS
No
Molecular Formula
C3H3NO2
Molecular Weight
85.060000
Exact Mass
85.016378
SMILES
COC(=O)C#N
InChI
InChI=1S/C3H3NO2/c1-6-3(5)2-4/h1H3
InChIKey
OBWFJXLKRAFEDI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
17.63
TPSA
50.09
LogP / Solubility
WLOGP
-0.32
MLOGP
-0.29
XLogP3
0.3
Consensus LogP
-0.1
Log S (ESOL)
-0.17
Class (ESOL)
Very soluble
Log S (Ali)
-0.03
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.05
Class (SILICOS-IT)
Highly 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)
-3.46
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
Safety & Transport
Pictogram(s)
Flammable
Acute Toxic
Irritant
Signal
Danger
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
H310 (100%): Fatal in contact with skin [Danger 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
P210, P233, P240, P241, P242, P243, P260, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501
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