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CAS 129655-57-8 2-methyl-1-(3-nitroquinolin-4-ylamino)propan-2-ol molecular structure lightbox
CAS RN: 129655-57-8

2-methyl-1-(3-nitroquinolin-4-ylamino)propan-2-ol

  • Product code: SSC-036561
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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: >97%
  • 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 129655-57-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Hong Kong Inquiry

129655-57-8 / 2-methyl-1-[(3-nitroquinolin-4-yl)amino]propan-2-ol

Standard CAS: 129655-57-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129655-57-8
Multi CAS
No
Molecular Formula
C13H15N3O3
Molecular Weight
261.280000
Exact Mass
261.111341
SMILES
CC(C)(CNC1=C(C=NC2=CC=CC=C21)[N+](=O)[O-])O
InChI
InChI=1S/C13H15N3O3/c1-13(2,17)8-15-12-9-5-3-4-6-10(9)14-7-11(12)16(18)19/h3-7,17H,8H2,1-2H3,(H,14,15)
InChIKey
UUIJTARFZIWNCK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
73.18
TPSA
88.29

LogP / Solubility

WLOGP
2.33
MLOGP
2.05
XLogP3
2.5
Consensus LogP
2.29
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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