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CAS 222983-64-4 methyl 4-(6-hydroxyhex-1-yn-1-yl)benzoate molecular structure lightbox
CAS RN: 222983-64-4

methyl 4-(6-hydroxyhex-1-yn-1-yl)benzoate

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260310 50mg / 250mg / 1g / 10g Confirm by inquiry Shanghai, Shandong 5-7 business days Inquiry
  • Product code: starshine_CAS222983-64-4
  • Purity/Analytical Methods: >99.0%
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222983-64-4 / methyl 4-(6-hydroxyhex-1-ynyl)benzoate

Standard CAS: 222983-64-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
222983-64-4
Multi CAS
No
Molecular Formula
C14H16O3
Molecular Weight
232.270000
Exact Mass
232.109944
SMILES
COC(=O)C1=CC=C(C=C1)C#CCCCCO
InChI
InChI=1S/C14H16O3/c1-17-14(16)13-9-7-12(8-10-13)6-4-2-3-5-11-15/h7-10,15H,2-3,5,11H2,1H3
InChIKey
YLAHUHXZVLMQJJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.6
TPSA
46.53

LogP / Solubility

WLOGP
1.99
MLOGP
1.75
XLogP3
3
Consensus LogP
2.25
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.3
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)
-2.73

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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