CAS RN: 2109874-13-5
(S)-4-(Amino(carboxy)methyl)benzoic 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.20250601 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINS902205
2109874-13-5 / 4-[(S)-amino(carboxy)methyl]benzoic acid;hydrochloride
Basic Information
CAS
2109874-13-5
Multi CAS
No
Molecular Formula
C9H10ClNO4
Molecular Weight
231.630000
Exact Mass
231.029836
SMILES
C1=CC(=CC=C1[C@@H](C(=O)O)N)C(=O)O.Cl
InChI
InChI=1S/C9H9NO4.ClH/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12;/h1-4,7H,10H2,(H,11,12)(H,13,14);1H/t7-;/m0./s1
InChIKey
CXRMZVRXERFVAG-FJXQXJEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
55.21
TPSA
100.62
LogP / Solubility
WLOGP
0.89
MLOGP
0.79
XLogP3
0.89
Consensus LogP
0.86
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-3.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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