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CAS 1052526-99-4 3-(2-ISOPROPYL-IMIDAZOL-1-YL)-PROPIONIC ACIDHYDROCHLORIDE molecular structure lightbox
CAS RN: 1052526-99-4

3-(2-ISOPROPYL-IMIDAZOL-1-YL)-PROPIONIC ACIDHYDROCHLORIDE

  • Product code: SSC-006962
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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 1052526-99-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1052526-99-4 / 3-(2-propan-2-ylimidazol-1-yl)propanoic acid;hydrochloride

3-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoic acid hydrochloride | 3-(2-Isopropyl-1h-imidazol-1-yl)propanoic acid hydrochloride | 3-(2-Isopropyl-imidazol-1-yl)-propionic acid hydrochloride

Standard CAS: 1052526-99-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1052526-99-4
Multi CAS
No
Molecular Formula
C9H15ClN2O2
Molecular Weight
218.680000
Exact Mass
218.082205
SMILES
CC(C)C1=NC=CN1CCC(=O)O.Cl
InChI
InChI=1S/C9H14N2O2.ClH/c1-7(2)9-10-4-6-11(9)5-3-8(12)13;/h4,6-7H,3,5H2,1-2H3,(H,12,13);1H
InChIKey
IBXROQZOCMEXLE-UHFFFAOYSA-N
Synonyms
3-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoic acid hydrochloride 3-(2-Isopropyl-1h-imidazol-1-yl)propanoic acid hydrochloride 3-(2-Isopropyl-imidazol-1-yl)-propionic acid hydrochloride MFCD09997682 3-(2-Isopropyl-imidazol-1-yl)-propionic acidhydrochloride

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.82
TPSA
55.12

LogP / Solubility

WLOGP
1.9
MLOGP
1.68
XLogP3
1.9
Consensus LogP
1.83
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly 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)
-2.7

Drug-likeness / Medicinal Chemistry

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

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