CAS RN: 117569-57-0
TIMTEC-BB SBB010773
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251113 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS117569-57-0
- Purity/Analytical Methods: >99.0%
117569-57-0 / 4-(3-hydroxy-3-methylbut-1-ynyl)benzaldehyde
4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzaldehyde | DTXSID50390120 | RefChem:287641
Basic Information
CAS
117569-57-0
Multi CAS
No
Molecular Formula
C12H12O2
Molecular Weight
188.220000
Exact Mass
188.083730
SMILES
CC(C)(C#CC1=CC=C(C=C1)C=O)O
InChI
InChI=1S/C12H12O2/c1-12(2,14)8-7-10-3-5-11(9-13)6-4-10/h3-6,9,14H,1-2H3
InChIKey
SLKHCIZTANAAEH-UHFFFAOYSA-N
Synonyms
4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzaldehyde
DTXSID50390120
RefChem:287641
DTXCID30340981
4-(3-hydroxy-3-methylbut-1-ynyl)benzaldehyde
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.01
TPSA
37.3
LogP / Solubility
WLOGP
1.62
MLOGP
1.43
XLogP3
1.5
Consensus LogP
1.52
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
Class (SILICOS-IT)
Moderately 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)
-2.72
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
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501
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