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 | Shenzhen | Inquiry |
189693-74-1 / 3-amino-4-(4-methoxyphenyl)butanoic acid
Basic Information
CAS
189693-74-1
Multi CAS
No
Molecular Formula
C11H15NO3
Molecular Weight
209.240000
Exact Mass
209.105193
SMILES
COC1=CC=C(C=C1)CC(CC(=O)O)N
InChI
InChI=1S/C11H15NO3/c1-15-10-4-2-8(3-5-10)6-9(12)7-11(13)14/h2-5,9H,6-7,12H2,1H3,(H,13,14)
InChIKey
GQFFGGKZIKRIFE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.93
TPSA
72.55
LogP / Solubility
WLOGP
1.04
MLOGP
0.92
XLogP3
-1.4
Consensus LogP
0.19
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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