CAS RN: 188916-07-6
3-Pyridinepropanoicacid,-alpha–amino-6-chloro-(9CI)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250710 | 50mg / 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS188916-07-6
- Purity/Analytical Methods: >99.0%
188916-07-6 / 2-amino-3-(6-chloro-3-pyridinyl)propanoic acid
Basic Information
CAS
188916-07-6
Multi CAS
No
Molecular Formula
C8H9ClN2O2
Molecular Weight
200.620000
Exact Mass
200.035255
SMILES
C1=CC(=NC=C1CC(C(=O)O)N)Cl
InChI
InChI=1S/C8H9ClN2O2/c9-7-2-1-5(4-11-7)3-6(10)8(12)13/h1-2,4,6H,3,10H2,(H,12,13)
InChIKey
UKRRFOGHAISFEZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
48.56
TPSA
76.21
LogP / Solubility
WLOGP
0.69
MLOGP
0.61
XLogP3
-1.5
Consensus LogP
-0.07
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
Class (SILICOS-IT)
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)
-3.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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