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CAS 854464-95-2 3-(3-Hydroxybutyl)phenol molecular structure lightbox
CAS RN: 854464-95-2

3-(3-Hydroxybutyl)phenol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250927 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS854464-95-2
  • Purity/Analytical Methods: >99.0%
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854464-95-2 / 3-(3-hydroxybutyl)phenol

Standard CAS: 854464-95-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
854464-95-2
Multi CAS
No
Molecular Formula
C10H14O2
Molecular Weight
166.220000
Exact Mass
166.099380
InChI
InChI=1S/C10H14O2/c1-8(11)5-6-9-3-2-4-10(12)7-9/h2-4,7-8,11-12H,5-6H2,1H3
InChIKey
GVTWLNWKKPOBCD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.11
TPSA
40.46

LogP / Solubility

WLOGP
1.71
MLOGP
1.5
XLogP3
2
Consensus LogP
1.74
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
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)
-2.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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