CAS RN: 682802-96-6
3-AMINO-3-(3-METHYL-THIOPHEN-2-YL)-PROPIONIC ACID
- Product code: SSC-177996
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
682802-96-6 / 3-amino-3-(3-methylthiophen-2-yl)propanoic acid
Basic Information
CAS
682802-96-6
Multi CAS
No
Molecular Formula
C8H11NO2S
Molecular Weight
185.250000
Exact Mass
185.051050
InChI
InChI=1S/C8H11NO2S/c1-5-2-3-12-8(5)6(9)4-7(10)11/h2-3,6H,4,9H2,1H3,(H,10,11)
InChIKey
PXTDRMAWCZZRKO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
48.24
TPSA
63.32
LogP / Solubility
WLOGP
1.53
MLOGP
1.35
XLogP3
-1.9
Consensus LogP
0.33
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
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)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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