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: 100g, 10g, 25g, 500g
- Available purity: ≥98%
- Inventory rows with stock: 3
- 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.
606-45-1 / methyl 2-methoxybenzoate
Basic Information
CAS
606-45-1
Multi CAS
Yes
Molecular Formula
C9H10O3
Molecular Weight
166.170000
Exact Mass
166.062994
InChI
InChI=1S/C9H10O3/c1-11-8-6-4-3-5-7(8)9(10)12-2/h3-6H,1-2H3
InChIKey
PFYHAAAQPNMZHO-UHFFFAOYSA-N
Physical Properties
Melting Point
48.00 to 49.00 °C. @ 760.00 mm Hg
Boiling Point
254.00 to 255.00 °C. @ 760.00 mm Hg
Density
1.144-1.160
Physical Description
colourless or pale yellow liquid with a warm, herbaceous, floral, spicy odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
44.33
TPSA
35.53
LogP / Solubility
WLOGP
1.48
MLOGP
1.3
XLogP3
2
Consensus LogP
1.59
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.21
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)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
