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CAS 1123191-88-7 rac (8-Hydroxyquinolin-3-yl)alanine molecular structure lightbox
CAS RN: 1123191-88-7

rac (8-Hydroxyquinolin-3-yl)alanine

  • Product code: SSC-012780
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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: 0.25g
  • 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 1123191-88-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1123191-88-7 / 2-amino-3-(8-hydroxyquinolin-3-yl)propanoic acid;dihydrochloride

2-amino-3-(8-hydroxyquinolin-3-yl)propanoic acid | HQA amino acid | RefChem:909520

Standard CAS: 1123191-88-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1123191-88-7
Multi CAS
Yes
Molecular Formula
C12H14Cl2N2O3
Molecular Weight
305.150000
Exact Mass
304.038148
SMILES
C1=CC2=CC(=CN=C2C(=C1)O)CC(C(=O)O)N.Cl.Cl
InChI
InChI=1S/C12H12N2O3.2ClH/c13-9(12(16)17)5-7-4-8-2-1-3-10(15)11(8)14-6-7;;/h1-4,6,9,15H,5,13H2,(H,16,17);2*1H
InChIKey
YWOXMKIPAOEJMF-UHFFFAOYSA-N
Synonyms
2-amino-3-(8-hydroxyquinolin-3-yl)propanoic acid HQA amino acid RefChem:909520 SCHEMBL15547652

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
77.22
TPSA
96.44

LogP / Solubility

WLOGP
1.74
MLOGP
1.54
XLogP3
1.74
Consensus LogP
1.67
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.35

Drug-likeness / Medicinal Chemistry

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

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