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CAS 122528-90-9 3-(2-METHYL-1H-IMIDAZOL-4-YL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 122528-90-9

3-(2-METHYL-1H-IMIDAZOL-4-YL)-PROPIONIC ACID

  • Product code: SSC-025477
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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: 1g
  • 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 122528-90-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

122528-90-9 / 3-(2-methyl-1H-imidazol-5-yl)propanoic acid

Standard CAS: 122528-90-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122528-90-9
Multi CAS
No
Molecular Formula
C7H10N2O2
Molecular Weight
154.170000
Exact Mass
154.074228
SMILES
CC1=NC=C(N1)CCC(=O)O
InChI
InChI=1S/C7H10N2O2/c1-5-8-4-6(9-5)2-3-7(10)11/h4H,2-3H2,1H3,(H,8,9)(H,10,11)
InChIKey
RUQVMTOOQOOPNL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
39.28
TPSA
65.98

LogP / Solubility

WLOGP
0.74
MLOGP
0.64
XLogP3
0.3
Consensus LogP
0.56
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
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)
-3.14

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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