CAS RN: 100319-40-2
1-ETHYL-4-(2-METHYLPROPYL)BENZENE
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS100319-40-2
- Purity/Analytical Methods: >99.0%
100319-40-2 / 1-ethyl-4-(2-methylpropyl)benzene
1-Ethyl-4-isobutylbenzene | 1-ethyl-4-(2-methylpropyl)benzene | Y4SL7ZD6Z3
Basic Information
CAS
100319-40-2
Multi CAS
No
Molecular Formula
C12H18
Molecular Weight
162.270000
Exact Mass
162.140851
SMILES
CCC1=CC=C(C=C1)CC(C)C
InChI
InChI=1S/C12H18/c1-4-11-5-7-12(8-6-11)9-10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKey
FMHWAAZOTFVMKR-UHFFFAOYSA-N
Synonyms
1-Ethyl-4-isobutylbenzene
1-ethyl-4-(2-methylpropyl)benzene
Y4SL7ZD6Z3
DTXSID00341920
RefChem:1055439
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
Molar refractivity
54.36
TPSA
0.0000
LogP / Solubility
WLOGP
3.45
MLOGP
3.03
XLogP3
4.3
Consensus LogP
3.59
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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)
-1.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
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]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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