![CAS 1678528-03-4 [3-(hydroxymethyl)bicyclo[1.1.1]pentan-1-yl]methanol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1678528-03-4.gif)
CAS RN: 1678528-03-4
[3-(hydroxymethyl)bicyclo[1.1.1]pentan-1-yl]methanol
- Product code: SSC-073203
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1678528-03-4 / [3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]methanol
Basic Information
CAS
1678528-03-4
Multi CAS
No
Molecular Formula
C7H12O2
Molecular Weight
128.170000
Exact Mass
128.083730
SMILES
C1C2(CC1(C2)CO)CO
InChI
InChI=1S/C7H12O2/c8-4-6-1-7(2-6,3-6)5-9/h8-9H,1-5H2
InChIKey
JYAXTAAJBSRXMB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
32.89
TPSA
40.46
LogP / Solubility
WLOGP
0.14
MLOGP
0.12
XLogP3
-0.3
Consensus LogP
-0.01
Log S (ESOL)
-0.59
Class (ESOL)
Very soluble
Log S (Ali)
-0.71
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.85
Class (SILICOS-IT)
Very 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)
-3.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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