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, 10g, 25g, 100g, 500g, 1000g
- Available purity: ≥98%
- Inventory rows with stock: 6
- 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% | 5 In Stock | Shenzhen | Inquiry |
| 10g | ≥98% | 5 In Stock | Hong Kong | Inquiry |
| 25g | ≥98% | 5 In Stock | Hong Kong | Inquiry |
| 100g | ≥98% | 5 In Stock | Shenzhen | Inquiry |
| 500g | ≥98% | 5 In Stock | Shanghai | Inquiry |
| 1000g | ≥98% | 5 In Stock | Beijing | Inquiry |
108-13-4 / propanediamide
MALONAMIDE | Propanediamide | Malonodiamide
Basic Information
CAS
108-13-4
Multi CAS
Yes
Molecular Formula
C3H6N2O2
Molecular Weight
102.090000
Exact Mass
102.042927
SMILES
C(C(=O)N)C(=O)N
InChI
InChI=1S/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)
InChIKey
WRIRWRKPLXCTFD-UHFFFAOYSA-N
Synonyms
MALONAMIDE
Propanediamide
Malonodiamide
Malondiamide
Malonyldiamide
Physical Properties
Physical Description
White crystalline solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
23.01
TPSA
86.18
LogP / Solubility
WLOGP
-1.65
MLOGP
-1.47
XLogP3
-1.8
Consensus LogP
-1.64
Log S (ESOL)
0.7
Class (ESOL)
Highly soluble
Log S (Ali)
0.8
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.81
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.52
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
