CAS RN: 122602-44-2
4-Amino-4-phenyl-butyric acid hydrochloride
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.20260526 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS122602-44-2
- Purity/Analytical Methods: >99.0%
122602-44-2 / 4-amino-4-phenylbutanoic acid;hydrochloride
Basic Information
CAS
122602-44-2
Multi CAS
No
Molecular Formula
C10H14ClNO2
Molecular Weight
215.670000
Exact Mass
215.071306
SMILES
C1=CC=C(C=C1)C(CCC(=O)O)N.Cl
InChI
InChI=1S/C10H13NO2.ClH/c11-9(6-7-10(12)13)8-4-2-1-3-5-8;/h1-5,9H,6-7,11H2,(H,12,13);1H
InChIKey
HWYVTLZMBWZXGN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
57.49
TPSA
63.32
LogP / Solubility
WLOGP
1.97
MLOGP
1.74
XLogP3
1.97
Consensus LogP
1.89
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
Class (SILICOS-IT)
Poorly 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)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
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]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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