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CAS 135883-34-0 1-(tert-Butyl)-3-ethynylbenzene molecular structure lightbox
CAS RN: 135883-34-0

1-(tert-Butyl)-3-ethynylbenzene

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250524 100mg In stock Shenzhen, Chengdu Inquiry
Batchno.20250908 1g In stock Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250122 250mg In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250114 5g Out of stock Inquiry
  • Product code: starshine_CAS135883-34-0
  • Purity/Analytical Methods: >99.0%
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135883-34-0 / 1-tert-butyl-3-ethynylbenzene

Standard CAS: 135883-34-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135883-34-0
Multi CAS
No
Molecular Formula
C12H14
Molecular Weight
158.240000
Exact Mass
158.109550
SMILES
CC(C)(C)C1=CC=CC(=C1)C#C
InChI
InChI=1S/C12H14/c1-5-10-7-6-8-11(9-10)12(2,3)4/h1,6-9H,2-4H3
InChIKey
ZIYVJICPWLXLIQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
Molar refractivity
53.08
TPSA
0.0000

LogP / Solubility

WLOGP
2.97
MLOGP
2.6
XLogP3
3.8
Consensus LogP
3.12
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
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)
-1.58

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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