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: 1g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1015845-89-2 / 2-methyl-4-pyrazol-1-ylbenzaldehyde
2-Methyl-4-(1H-pyrazol-1-yl)benzaldehyde | 2-methyl-4-pyrazol-1-ylbenzaldehyde | MFCD08059904
Basic Information
CAS
1015845-89-2
Multi CAS
No
Molecular Formula
C11H10N2O
Molecular Weight
186.210000
Exact Mass
186.079313
SMILES
CC1=C(C=CC(=C1)N2C=CC=N2)C=O
InChI
InChI=1S/C11H10N2O/c1-9-7-11(4-3-10(9)8-14)13-6-2-5-12-13/h2-8H,1H3
InChIKey
KDHRBBGULNYWMM-UHFFFAOYSA-N
Synonyms
2-Methyl-4-(1H-pyrazol-1-yl)benzaldehyde
2-methyl-4-pyrazol-1-ylbenzaldehyde
MFCD08059904
benzaldehyde, 2-methyl-4-(1H-pyrazol-1-yl)-
DTXSID20650869
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
53.69
TPSA
34.89
LogP / Solubility
WLOGP
1.99
MLOGP
1.75
XLogP3
1.7
Consensus LogP
1.81
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44
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
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