![CAS 150760-95-5 Cyanomethyl Formate [Formylating Reagent] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/f0356-jpgcontextbwfzdgvyfhjvb3r8mjcznzn8aw1hz2uvanblz3xootyvada5lzg5mza2nduxmtq5mtavrjazntyuanbnfgrmytnkogyzmjc1n2rjytyxmwuxotu2mwflotg3nzyxm2zhmdc5oty4zwuyodm4yme0ndjkodfky2jizjc3nti.jpeg)
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
150760-95-5 / cyanomethyl formate
Basic Information
CAS
150760-95-5
Multi CAS
No
Molecular Formula
C3H3NO2
Molecular Weight
85.060000
Exact Mass
85.016378
SMILES
C(C#N)OC=O
InChI
InChI=1S/C3H3NO2/c4-1-2-6-3-5/h3H,2H2
InChIKey
ZFLAEHBSVFWEHW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
17.63
TPSA
50.09
LogP / Solubility
WLOGP
-0.32
MLOGP
-0.29
XLogP3
-0.1
Consensus LogP
-0.24
Log S (ESOL)
-0.04
Class (ESOL)
Very soluble
Log S (Ali)
-0.03
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.19
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)
-3.46
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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501
