CAS RN: 25814-07-7
(4-AMino-3-chloro-phenyl)-acetic acid ethyl ester
- Product code: SSC-122401
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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
25814-07-7 / ethyl 2-(4-amino-3-chlorophenyl)acetate
Basic Information
CAS
25814-07-7
Multi CAS
No
Molecular Formula
C10H12ClNO2
Molecular Weight
213.660000
Exact Mass
213.055656
SMILES
CCOC(=O)CC1=CC(=C(C=C1)N)Cl
InChI
InChI=1S/C10H12ClNO2/c1-2-14-10(13)6-7-3-4-9(12)8(11)5-7/h3-5H,2,6,12H2,1H3
InChIKey
NHGYQADUGSHIGS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.2
TPSA
52.32
LogP / Solubility
WLOGP
2.03
MLOGP
1.79
XLogP3
2
Consensus LogP
1.94
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
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)
-2.58
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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