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CAS 2393-20-6 3-Aminomethylbenzoic acid molecular structure lightbox
CAS RN: 2393-20-6

3-Aminomethylbenzoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251105 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2393-20-6
  • Purity/Analytical Methods: >99.0%
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2393-20-6 / 3-(aminomethyl)benzoic acid

Standard CAS: 2393-20-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2393-20-6
Multi CAS
No
Molecular Formula
C8H9NO2
Molecular Weight
151.160000
Exact Mass
151.063329
SMILES
C1=CC(=CC(=C1)C(=O)O)CN
InChI
InChI=1S/C8H9NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5,9H2,(H,10,11)
InChIKey
GSWYUZQBLVUEPH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
41.29
TPSA
63.32

LogP / Solubility

WLOGP
0.84
MLOGP
0.74
XLogP3
-1.7
Consensus LogP
-0.04
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.41
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
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)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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