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CAS 13861-02-4 (S)-3-(2-Amino-2-carboxyethyl)benzoic acid molecular structure lightbox
CAS RN: 13861-02-4

(S)-3-(2-Amino-2-carboxyethyl)benzoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260123 250mg Out of stock 15 business days Inquiry
  • Product code: LINS929475
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13861-02-4 / 3-[(2S)-2-amino-2-carboxyethyl]benzoic acid

Standard CAS: 13861-02-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13861-02-4
Multi CAS
No
Molecular Formula
C10H11NO4
Molecular Weight
209.200000
Exact Mass
209.068808
SMILES
C1=CC(=CC(=C1)C(=O)O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C10H11NO4/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKey
JANONUPBHGWOBP-QMMMGPOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
52.72
TPSA
100.62

LogP / Solubility

WLOGP
0.34
MLOGP
0.3
XLogP3
-1.9
Consensus LogP
-0.42
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
Class (SILICOS-IT)
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)
-3.76

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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