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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: 5g, 25g, 10g, 1g, 100g
- Available purity: >97%
- Inventory rows with stock: 4
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | >97% | 5 In Stock | Shanghai | Inquiry |
| 25g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 10g | >97% | 4 In Stock | Beijing | Inquiry |
| 1g | >97% | 1 In Stock | Shenzhen | Inquiry |
| 100g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
117087-18-0 / 2-(phenylmethoxymethyl)propane-1,3-diol
2-((BENZYLOXY)METHYL)PROPANE-1,3-DIOL | 2-[(benzyloxy)methyl]propane-1,3-diol | 2-(phenylmethoxymethyl)propane-1,3-diol
Basic Information
CAS
117087-18-0
Multi CAS
No
Molecular Formula
C11H16O3
Molecular Weight
196.240000
Exact Mass
196.109944
SMILES
C1=CC=C(C=C1)COCC(CO)CO
InChI
InChI=1S/C11H16O3/c12-6-11(7-13)9-14-8-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2
InChIKey
UMRWMXZIGBWCQD-UHFFFAOYSA-N
Synonyms
2-((BENZYLOXY)METHYL)PROPANE-1,3-DIOL
2-[(benzyloxy)methyl]propane-1,3-diol
2-(phenylmethoxymethyl)propane-1,3-diol
MFCD20482799
1,3-Propanediol, 2-[(phenylmethoxy)methyl]-
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
53.76
TPSA
49.69
LogP / Solubility
WLOGP
0.8
MLOGP
0.71
XLogP3
0.5
Consensus LogP
0.67
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.32
Class (SILICOS-IT)
Moderately 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)
-3.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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