CAS RN: 1169966-62-4
methyl 2-(3-aminobenzenesulfonamido)acetate hydrochloride
- Product code: SSC-016818
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 | Beijing | Inquiry |
1169966-62-4 / methyl 2-[(3-aminophenyl)sulfonylamino]acetate;hydrochloride
methyl 2-(3-aminobenzenesulfonamido)acetate hydrochloride | MFCD11857786 | methyl 2-[(3-aminophenyl)sulfonylamino]acetate;hydrochloride
Basic Information
CAS
1169966-62-4
Multi CAS
No
Molecular Formula
C9H13ClN2O4S
Molecular Weight
280.730000
Exact Mass
280.028456
SMILES
COC(=O)CNS(=O)(=O)C1=CC=CC(=C1)N.Cl
InChI
InChI=1S/C9H12N2O4S.ClH/c1-15-9(12)6-11-16(13,14)8-4-2-3-7(10)5-8;/h2-5,11H,6,10H2,1H3;1H
InChIKey
ZWISXNLIXZLGLE-UHFFFAOYSA-N
Synonyms
methyl 2-(3-aminobenzenesulfonamido)acetate hydrochloride
MFCD11857786
methyl 2-[(3-aminophenyl)sulfonylamino]acetate;hydrochloride
methyl {[(3-aminophenyl)sulfonyl]amino}acetate hydrochloride
UWB96662
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
65.31
TPSA
98.49
LogP / Solubility
WLOGP
0.14
MLOGP
0.13
XLogP3
0.14
Consensus LogP
0.14
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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