CAS RN: 700370-07-6
1-CarboxyMethyl-3-MethyliMidazoliuM chloride
- Product code: SSC-179828
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: 25g
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 25g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
700370-07-6 / 2-(3-methylimidazol-3-ium-1-yl)acetic acid chloride
Basic Information
CAS
700370-07-6
Multi CAS
Yes
Molecular Formula
C6H9CLN2O2
Molecular Weight
176.600000
Exact Mass
176.035255
InChI
InChI=1S/C6H10N2O2.ClH/c1-7-2-3-8(5-7)4-6(9)10;/h2-3H,4-5H2,1H3,(H,9,10);1H
InChIKey
WBOALDSUMSMSCQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
33.24
TPSA
46.11
LogP / Solubility
WLOGP
-3.6
MLOGP
-3.17
XLogP3
-3.6
Consensus LogP
-3.46
Log S (ESOL)
1.13
Class (ESOL)
Highly soluble
Log S (Ali)
1.59
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.94
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-6.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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