CAS RN: 13880-89-2
3-Hydroxyglutaronitrile
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251003 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai, Hebei | Inquiry |
- Product code: SSC-048722
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: 10g
- 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 |
|---|---|---|---|---|
| 10g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
13880-89-2 / 3-hydroxypentanedinitrile
Basic Information
CAS
13880-89-2
Multi CAS
No
Molecular Formula
C5H6N2O
Molecular Weight
110.110000
Exact Mass
110.048013
SMILES
C(C#N)C(CC#N)O
InChI
InChI=1S/C5H6N2O/c6-3-1-5(8)2-4-7/h5,8H,1-2H2
InChIKey
NMFITULDMUZCQD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
26.47
TPSA
67.81
LogP / Solubility
WLOGP
0.17
MLOGP
0.14
XLogP3
-1
Consensus LogP
-0.23
Log S (ESOL)
-0.5
Class (ESOL)
Very soluble
Log S (Ali)
-0.59
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.76
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)
-3.27
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 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H311 (50%): Toxic 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]
H331 (50%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501
