CAS RN: 131506-01-9
2-(4-FLUOROPHENYL)-2-(HYDROXYMETHYL)PROPANE-1,3-DIOL
- Product code: SSC-038648
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 | Shenzhen | Inquiry |
131506-01-9 / 2-(4-fluorophenyl)-2-(hydroxymethyl)propane-1,3-diol
Basic Information
CAS
131506-01-9
Multi CAS
No
Molecular Formula
C10H13FO3
Molecular Weight
200.210000
Exact Mass
200.084872
SMILES
C1=CC(=CC=C1C(CO)(CO)CO)F
InChI
InChI=1S/C10H13FO3/c11-9-3-1-8(2-4-9)10(5-12,6-13)7-14/h1-4,12-14H,5-7H2
InChIKey
SWALILLSVQXFBV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
49.34
TPSA
60.69
LogP / Solubility
WLOGP
0.04
MLOGP
0.04
Consensus LogP
0.03
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.23
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.47
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)
-3.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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