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CAS 151057-25-9 Phenol, 3-(3-hydroxy-1-propynyl)- (9CI) molecular structure lightbox
CAS RN: 151057-25-9

Phenol, 3-(3-hydroxy-1-propynyl)- (9CI)

  • Product code: SSC-060931
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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 151057-25-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

151057-25-9 / 3-(3-hydroxyprop-1-ynyl)phenol

Standard CAS: 151057-25-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
151057-25-9
Multi CAS
No
Molecular Formula
C9H8O2
Molecular Weight
148.160000
Exact Mass
148.052429
SMILES
C1=CC(=CC(=C1)O)C#CCO
InChI
InChI=1S/C9H8O2/c10-6-2-4-8-3-1-5-9(11)7-8/h1,3,5,7,10-11H,6H2
InChIKey
UDKDMAHGRXEFFU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
42.07
TPSA
40.46

LogP / Solubility

WLOGP
0.74
MLOGP
0.64
XLogP3
1.1
Consensus LogP
0.83
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.23
Class (SILICOS-IT)
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)
-3.1

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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