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, 100g
- Available purity: ≥97%
- Inventory rows with stock: 5
- 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.
27258-33-9 / 2-methylpyrazole-3-carbaldehyde
Basic Information
CAS
27258-33-9
Multi CAS
No
Molecular Formula
C5H6N2O
Molecular Weight
110.110000
Exact Mass
110.048013
SMILES
CN1C(=CC=N1)C=O
InChI
InChI=1S/C5H6N2O/c1-7-5(4-8)2-3-6-7/h2-4H,1H3
InChIKey
RAJRANFZSWDUJZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
28.6
TPSA
34.89
LogP / Solubility
WLOGP
0.23
MLOGP
0.19
Consensus LogP
0.14
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-0.63
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.69
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)
-3.23
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
