CAS RN: 78648-43-8
(4-Amino-2-methylthiophen-3-yl)methyl hydrogen carbonate hydrochloride
- Product code: SSC-187999
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 |
78648-43-8 / (4-amino-2-methylthiophen-3-yl)methyl hydrogen carbonate;hydrochloride
Basic Information
CAS
78648-43-8
Multi CAS
Yes
Molecular Formula
C7H10CLNO3S
Molecular Weight
223.680000
Exact Mass
223.006992
InChI
InChI=1S/C7H9NO3S.ClH/c1-4-5(2-11-7(9)10)6(8)3-12-4;/h3H,2,8H2,1H3,(H,9,10);1H
InChIKey
AWJVPBXLCZGMGK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
53.53
TPSA
72.55
LogP / Solubility
WLOGP
2.26
MLOGP
1.99
XLogP3
2.26
Consensus LogP
2.17
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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)
-2.48
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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