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CAS 87488-29-7 1H,5H-Benzo[ij]quinolizine-2-carboxylic acid, 8-amino-9-fluoro-6,7-dihydro-5-methyl-1-oxo- molecular structure lightbox
CAS RN: 87488-29-7

1H,5H-Benzo[ij]quinolizine-2-carboxylic acid, 8-amino-9-fluoro-6,7-dihydro-5-methyl-1-oxo-

  • Product code: SSC-197526
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 87488-29-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Hong Kong Inquiry
0.25g ≥95% 5 In Stock Hong Kong Inquiry
1g ≥95% 5 In Stock Beijing Inquiry

87488-29-7 / 8-amino-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

Standard CAS: 87488-29-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
87488-29-7
Multi CAS
No
Molecular Formula
C14FH13N2O3
Molecular Weight
276.260000
Exact Mass
276.091020
InChI
InChI=1S/C14H13FN2O3/c1-6-2-3-7-11(16)10(15)4-8-12(7)17(6)5-9(13(8)18)14(19)20/h4-6H,2-3,16H2,1H3,(H,19,20)
InChIKey
PTZYIOPSKIFVRQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
72.57
TPSA
85.32

LogP / Solubility

WLOGP
1.93
MLOGP
1.71
XLogP3
2.2
Consensus LogP
1.95
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
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)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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