CAS RN: 1204355-58-7
1-tert-butyl-1H-pyrazole-5-carbaldehyde
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250914 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1204355-58-7
- Purity/Analytical Methods: >99.0%
1204355-58-7 / 2-tert-butylpyrazole-3-carbaldehyde
1-tert-butyl-1H-pyrazole-5-carbaldehyde | DTXSID70718983 | RefChem:235366
Basic Information
CAS
1204355-58-7
Multi CAS
No
Molecular Formula
C8H12N2O
Molecular Weight
152.190000
Exact Mass
152.094963
SMILES
CC(C)(C)N1C(=CC=N1)C=O
InChI
InChI=1S/C8H12N2O/c1-8(2,3)10-7(6-11)4-5-9-10/h4-6H,1-3H3
InChIKey
FNXSFOWYPJWBRA-UHFFFAOYSA-N
Synonyms
1-tert-butyl-1H-pyrazole-5-carbaldehyde
DTXSID70718983
RefChem:235366
DTXCID70669729
866-165-3
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
42.61
TPSA
34.89
LogP / Solubility
WLOGP
1.45
MLOGP
1.27
XLogP3
0.9
Consensus LogP
1.21
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
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)
-2.62
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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