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CAS 21911-61-5 2-[methyl(phenyl)amino]acetic acid molecular structure lightbox
CAS RN: 21911-61-5

2-[methyl(phenyl)amino]acetic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251120 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS21911-61-5
  • Purity/Analytical Methods: >99.0%
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21911-61-5 / 2-(2-methylanilino)acetic acid

Standard CAS: 21911-61-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21911-61-5
Multi CAS
No
Molecular Formula
C9H11NO2
Molecular Weight
165.190000
Exact Mass
165.078979
SMILES
CC1=CC=CC=C1NCC(=O)O
InChI
InChI=1S/C9H11NO2/c1-7-4-2-3-5-8(7)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
InChIKey
DYPOHVRBXIPFIK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
47.3
TPSA
49.33

LogP / Solubility

WLOGP
1.49
MLOGP
1.31
XLogP3
1.8
Consensus LogP
1.53
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately 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)
-2.67

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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