CAS RN: 617-02-7
O-TOLYL BENZOATE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260121 | 25g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS617-02-7
- Purity/Analytical Methods: >99.0%
617-02-7 / (2-methylphenyl) benzoate
Basic Information
CAS
617-02-7
Multi CAS
Yes
Molecular Formula
C14H12O2
Molecular Weight
212.240000
Exact Mass
212.083730
InChI
InChI=1S/C14H12O2/c1-11-7-5-6-10-13(11)16-14(15)12-8-3-2-4-9-12/h2-10H,1H3
InChIKey
YPMKPCAILYDVBN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
62.58
TPSA
26.3
LogP / Solubility
WLOGP
3.21
MLOGP
2.83
XLogP3
3.3
Consensus LogP
3.11
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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