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CAS 122269-03-8 2-T-butyl-4-(1,1-dimethylpropyl)-phenol molecular structure lightbox
CAS RN: 122269-03-8

2-T-butyl-4-(1,1-dimethylpropyl)-phenol

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260221 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: LINT905154
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122269-03-8 / 2-tert-butyl-4-(2-methylbutan-2-yl)phenol

Standard CAS: 122269-03-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122269-03-8
Multi CAS
No
Molecular Formula
C15H24O
Molecular Weight
220.350000
Exact Mass
220.182715
SMILES
CCC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C
InChI
InChI=1S/C15H24O/c1-7-15(5,6)11-8-9-13(16)12(10-11)14(2,3)4/h8-10,16H,7H2,1-6H3
InChIKey
NZRSIUKTGLRKIQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
70.12
TPSA
20.23

LogP / Solubility

WLOGP
4.38
MLOGP
3.85
XLogP3
5.5
Consensus LogP
4.58
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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