Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 100ml, 25ml, 500ml
- Available purity: >97%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
78-27-3 / 1-ethynylcyclohexan-1-ol
Basic Information
CAS
78-27-3
Multi CAS
Yes
Molecular Formula
C8H12O
Molecular Weight
124.180000
Exact Mass
124.088815
InChI
InChI=1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2
InChIKey
QYLFHLNFIHBCPR-UHFFFAOYSA-N
Physical Properties
Physical Description
Other Solid
White crystalline solid with a slight odor; mp = 30-33 deg C
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
36.87
TPSA
20.23
LogP / Solubility
WLOGP
1.31
MLOGP
1.15
XLogP3
1.7
Consensus LogP
1.39
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
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)
-2.54
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
