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CAS 1489-57-2 4,5-dihydrotoluene molecular structure lightbox
CAS RN: 1489-57-2

4,5-dihydrotoluene

  • Product code: SSC-059033
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1489-57-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1489-57-2 / 2-methylcyclohexa-1,3-diene

Standard CAS: 1489-57-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1489-57-2
Multi CAS
No
Molecular Formula
C7H10
Molecular Weight
94.150000
Exact Mass
94.078250
SMILES
CC1=CCCC=C1
InChI
InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3
InChIKey
XMWINMVFKPHMJB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.43
Molar refractivity
32.13
TPSA
0.0000

LogP / Solubility

WLOGP
2.28
MLOGP
2
XLogP3
2.1
Consensus LogP
2.13
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.17
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)
-1.67

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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