CAS RN: 1612884-82-8
2h-pyran-3-methanol, tetrahydro-, 3-benzoate, (3r)-
- Product code: SSC-068943
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 |
1612884-82-8 / [(3R)-oxan-3-yl]methyl benzoate
Basic Information
CAS
1612884-82-8
Multi CAS
No
Molecular Formula
C13H16O3
Molecular Weight
220.260000
Exact Mass
220.109944
SMILES
C1C[C@H](COC1)COC(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H16O3/c14-13(12-6-2-1-3-7-12)16-10-11-5-4-8-15-9-11/h1-3,6-7,11H,4-5,8-10H2/t11-/m1/s1
InChIKey
WENZOXDGFQZGOW-LLVKDONJSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
60.27
TPSA
35.53
LogP / Solubility
WLOGP
2.27
MLOGP
2
XLogP3
2.4
Consensus LogP
2.22
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly 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)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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