CAS RN: 485321-10-6
BENZOIC ACID, 4-(1H-INDOL-2-YL)-, METHYL ESTER
- Product code: SSC-155265
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 | Beijing | Inquiry |
485321-10-6 / methyl 4-(1H-indol-2-yl)benzoate
Basic Information
CAS
485321-10-6
Multi CAS
No
Molecular Formula
C16H13NO2
Molecular Weight
251.280000
Exact Mass
251.094629
InChI
InChI=1S/C16H13NO2/c1-19-16(18)12-8-6-11(7-9-12)15-10-13-4-2-3-5-14(13)17-15/h2-10,17H,1H3
InChIKey
LXPCCNBTEKIKLX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
15
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
75.07
TPSA
42.09
LogP / Solubility
WLOGP
3.62
MLOGP
3.19
XLogP3
3.6
Consensus LogP
3.47
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly 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)
-1.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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