![CAS 2367002-58-0 Benzeneacetic acid, 5-chloro-2-[(4-methoxyphenyl)methoxy]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2367002-58-0.gif)
CAS RN: 2367002-58-0
Benzeneacetic acid, 5-chloro-2-[(4-methoxyphenyl)methoxy]-
- Product code: SSC-115163
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 | Shanghai | Inquiry |
2367002-58-0 / 2-[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]acetic acid
Basic Information
CAS
2367002-58-0
Multi CAS
No
Molecular Formula
C16H15ClO4
Molecular Weight
306.740000
Exact Mass
306.065887
SMILES
COC1=CC=C(C=C1)COC2=C(C=C(C=C2)Cl)CC(=O)O
InChI
InChI=1S/C16H15ClO4/c1-20-14-5-2-11(3-6-14)10-21-15-7-4-13(17)8-12(15)9-16(18)19/h2-8H,9-10H2,1H3,(H,18,19)
InChIKey
WQPZDRWQQSUGFS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
80.12
TPSA
55.76
LogP / Solubility
WLOGP
3.55
MLOGP
3.14
XLogP3
2.6
Consensus LogP
3.1
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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