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CAS 98708-83-9 2-AMino-3-(3,4-diMethylphenyl)propanoic acid molecular structure lightbox
CAS RN: 98708-83-9

2-AMino-3-(3,4-diMethylphenyl)propanoic acid

  • Product code: SSC-212808
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 98708-83-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

98708-83-9 / 2-amino-3-(3,4-dimethylphenyl)propanoic acid

Standard CAS: 98708-83-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
98708-83-9
Multi CAS
No
Molecular Formula
C11H15NO2
Molecular Weight
193.240000
Exact Mass
193.110279
InChI
InChI=1S/C11H15NO2/c1-7-3-4-9(5-8(7)2)6-10(12)11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)
InChIKey
PHTDECHKNDJYMG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.23
TPSA
63.32

LogP / Solubility

WLOGP
1.26
MLOGP
1.11
XLogP3
-0.7
Consensus LogP
0.56
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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)
-3.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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