CAS RN: 180740-69-6
1,3-Benzenedicarboxaldehyde, 5-(1,1-dimethylethyl)-
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS180740-69-6
- Purity/Analytical Methods: >99.0%
180740-69-6 / 5-tert-butylbenzene-1,3-dicarbaldehyde
Basic Information
CAS
180740-69-6
Multi CAS
No
Molecular Formula
C12H14O2
Molecular Weight
190.240000
Exact Mass
190.099380
SMILES
CC(C)(C)C1=CC(=CC(=C1)C=O)C=O
InChI
InChI=1S/C12H14O2/c1-12(2,3)11-5-9(7-13)4-10(6-11)8-14/h4-8H,1-3H3
InChIKey
JRXODSWLMYYHAT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
55.92
TPSA
34.14
LogP / Solubility
WLOGP
2.61
MLOGP
2.29
XLogP3
2.5
Consensus LogP
2.47
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
Class (SILICOS-IT)
Poorly 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)
-2.03
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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DIMETHYL-2,4-DIHYDROXYPHENYLSULFONIUM TRIFLATE
- CAS RN: 180787-54-6
- Product Code: starshine_CAS180787-54-6
- Purity/Analytical method: >99.0%
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