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: 100g
- Available purity: ≥97%
- 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 |
|---|---|---|---|---|
| 100g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
2052-14-4 / butyl 2-hydroxybenzoate
Basic Information
CAS
2052-14-4
Multi CAS
No
Molecular Formula
C11H14O3
Molecular Weight
194.230000
Exact Mass
194.094294
SMILES
CCCCOC(=O)C1=CC=CC=C1O
InChI
InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7,12H,2-3,8H2,1H3
InChIKey
YFDUWSBGVPBWKF-UHFFFAOYSA-N
Physical Properties
Melting Point
6 °C
Boiling Point
271.00 °C. @ 760.00 mm Hg
Density
1.070-1.080
Physical Description
Liquid
colourless liquid with a rough, herbaceous, chemical odour with trace of wintergreen
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.3
TPSA
46.53
LogP / Solubility
WLOGP
2.35
MLOGP
2.07
XLogP3
4.6
Consensus LogP
3.01
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.35
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)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
