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, 1g, 10g, 25g, 100g
- Available purity: ≥98%
- Inventory rows with stock: 1
- 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 | ≥98% | 1 In Stock | Hong Kong | Inquiry |
| 1g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
| 10g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
| 25g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
1738-36-9 / 2-methoxyacetonitrile
Basic Information
CAS
1738-36-9
Multi CAS
No
Molecular Formula
C3H5NO
Molecular Weight
71.080000
Exact Mass
71.037114
SMILES
COCC#N
InChI
InChI=1S/C3H5NO/c1-5-3-2-4/h3H2,1H3
InChIKey
QKPVEISEHYYHRH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
17.49
TPSA
33.02
LogP / Solubility
WLOGP
0.16
MLOGP
0.12
XLogP3
-0.1
Consensus LogP
0.06
Log S (ESOL)
-0.31
Class (ESOL)
Very soluble
Log S (Ali)
-0.26
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.37
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)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1
Safety & Transport
Pictogram(s)
Flammable
Irritant
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H302 (95.6%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (95.6%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (95.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P321, P330, P362+P364, P370+P378, P403+P235, and P501
