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, 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
10401-11-3 / 3-ethynylphenol
m-ethynylphenol | RefChem:94376 | 3-Ethynylphenol
Basic Information
CAS
10401-11-3
Multi CAS
Yes
Molecular Formula
C8H6O
Molecular Weight
118.130000
Exact Mass
118.041865
SMILES
C#CC1=CC(=CC=C1)O
InChI
InChI=1S/C8H6O/c1-2-7-4-3-5-8(9)6-7/h1,3-6,9H
InChIKey
AODMJIOEGCBUQL-UHFFFAOYSA-N
Synonyms
m-ethynylphenol
RefChem:94376
3-Ethynylphenol
3-Hydroxyphenylacetylene
3-Ethynyl-phenol
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
36.04
TPSA
20.23
LogP / Solubility
WLOGP
1.37
MLOGP
1.2
XLogP3
1.8
Consensus LogP
1.46
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
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)
-2.47
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
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
H318 (97.8%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501
