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: 1g, 5g, 10g, 25g
- Available purity: ≥95%
- Inventory rows with stock: 2
- 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.
1558-17-4 / 4,6-dimethylpyrimidine
Basic Information
CAS
1558-17-4
Multi CAS
No
Molecular Formula
C6H8N2
Molecular Weight
108.140000
Exact Mass
108.068748
SMILES
CC1=CC(=NC=N1)C
InChI
InChI=1S/C6H8N2/c1-5-3-6(2)8-4-7-5/h3-4H,1-2H3
InChIKey
LSBIUXKNVUBKRI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
2
Molar refractivity
31.51
TPSA
25.78
LogP / Solubility
WLOGP
1.09
MLOGP
0.95
XLogP3
0.6
Consensus LogP
0.88
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.24
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.27
Class (SILICOS-IT)
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)
-2.6
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)
Flammable
Irritant
Signal
Warning
GHS Hazard Statements
H226 (97.8%): Flammable liquid and vapor [Warning Flammable liquids]
H315 (13%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (13%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (10.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501
