![CAS 1393553-93-9 (6,6-difluorobicyclo[3.1.0]hexan-3-yl)methanol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1393553-93-9.gif)
CAS RN: 1393553-93-9
(6,6-difluorobicyclo[3.1.0]hexan-3-yl)methanol
- Product code: SSC-049854
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: 0.1g, 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 3
- 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.
1393553-93-9 / (6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methanol
Basic Information
CAS
1393553-93-9
Multi CAS
No
Molecular Formula
C7H10F2O
Molecular Weight
148.150000
Exact Mass
148.069971
SMILES
C1C(CC2C1C2(F)F)CO
InChI
InChI=1S/C7H10F2O/c8-7(9)5-1-4(3-10)2-6(5)7/h4-6,10H,1-3H2
InChIKey
XJXQVPDESHEQME-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
31.74
TPSA
20.23
LogP / Solubility
WLOGP
1.27
MLOGP
1.11
XLogP3
1.2
Consensus LogP
1.19
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
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)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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