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CAS 179056-79-2 3-(1-Methyl-1H-pyrazol-3-yl)benzaldehyde molecular structure lightbox
CAS RN: 179056-79-2

3-(1-Methyl-1H-pyrazol-3-yl)benzaldehyde

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Batchno.20250224 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS179056-79-2
  • Purity/Analytical Methods: >99.0%
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179056-79-2 / 3-(1-methylpyrazol-3-yl)benzaldehyde

Standard CAS: 179056-79-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
179056-79-2
Multi CAS
No
Molecular Formula
C11H10N2O
Molecular Weight
186.210000
Exact Mass
186.079313
SMILES
CN1C=CC(=N1)C2=CC=CC(=C2)C=O
InChI
InChI=1S/C11H10N2O/c1-13-6-5-11(12-13)10-4-2-3-9(7-10)8-14/h2-8H,1H3
InChIKey
SSAPUQDWKCUIAR-UHFFFAOYSA-N

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
54.03
TPSA
34.89

LogP / Solubility

WLOGP
1.9
MLOGP
1.67
XLogP3
1.4
Consensus LogP
1.66
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-2.51

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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