CAS RN: 2177266-06-5
4-Pyridineacetic acid, 2-amino-, hydrochloride (1:2)
- Product code: SSC-105102
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: 0.25g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
2177266-06-5 / 2-(2-amino-4-pyridinyl)acetic acid;dihydrochloride
Basic Information
CAS
2177266-06-5
Multi CAS
No
Molecular Formula
C7H10Cl2N2O2
Molecular Weight
225.070000
Exact Mass
224.011933
SMILES
C1=CN=C(C=C1CC(=O)O)N.Cl.Cl
InChI
InChI=1S/C7H8N2O2.2ClH/c8-6-3-5(1-2-9-6)4-7(10)11;;/h1-3H,4H2,(H2,8,9)(H,10,11);2*1H
InChIKey
JFAQNGRYLXVJCS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
54.49
TPSA
76.21
LogP / Solubility
WLOGP
1.13
MLOGP
1
XLogP3
1.13
Consensus LogP
1.09
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
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)
-3.29
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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