CAS RN: 101072-54-2
N-Chloroacetyl-DL-2-aminobutyric Acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250115 | 200mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTC0644
- Purity/Analytical Methods: >98.0%(T)
101072-54-2 / 2-[(2-chloroacetyl)amino]butanoic acid
N-Chloroacetyl-DL-2-aminobutyric Acid | RefChem:829495 | 679-597-0
Basic Information
CAS
101072-54-2
Multi CAS
Yes
Molecular Formula
C6H10ClNO3
Molecular Weight
179.600000
Exact Mass
179.034921
SMILES
CCC(C(=O)O)NC(=O)CCl
InChI
InChI=1S/C6H10ClNO3/c1-2-4(6(10)11)8-5(9)3-7/h4H,2-3H2,1H3,(H,8,9)(H,10,11)
InChIKey
CLYGVTIFEIIGIX-UHFFFAOYSA-N
Synonyms
N-Chloroacetyl-DL-2-aminobutyric Acid
RefChem:829495
679-597-0
N-CHLOROACETYL-DL-2-AMINO-N-BUTYRIC ACID
2-(2-CHLOROACETAMIDO)BUTANOIC ACID
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
40.58
TPSA
66.4
LogP / Solubility
WLOGP
0.2
MLOGP
0.18
XLogP3
0.7
Consensus LogP
0.36
Log S (ESOL)
-0.82
Class (ESOL)
Very soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
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)
-3.67
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
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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