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CAS 790699-44-4 1,3-Benzenediol,4-hexyl-5-methyl-(9CI) molecular structure lightbox
CAS RN: 790699-44-4

1,3-Benzenediol,4-hexyl-5-methyl-(9CI)

  • Product code: SSC-188307
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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 790699-44-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

790699-44-4 / 4-hexyl-5-methylbenzene-1,3-diol

Standard CAS: 790699-44-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
790699-44-4
Multi CAS
No
Molecular Formula
C13H20O2
Molecular Weight
208.300000
Exact Mass
208.146330
InChI
InChI=1S/C13H20O2/c1-3-4-5-6-7-12-10(2)8-11(14)9-13(12)15/h8-9,14-15H,3-7H2,1-2H3
InChIKey
VCKRCCNBIYKEFP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
62.35
TPSA
40.46

LogP / Solubility

WLOGP
3.53
MLOGP
3.11
XLogP3
4.5
Consensus LogP
3.71
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly 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)
-1.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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