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CAS 112811-57-1 1-Cyclopropyl-6-fluoro-8-Methoxy-4-oxo-7-(piperazin-1-yl)1,4-dihydroquinoline-3-carboxylic acid molecular structure lightbox
CAS RN: 112811-57-1

1-Cyclopropyl-6-fluoro-8-Methoxy-4-oxo-7-(piperazin-1-yl)1,4-dihydroquinoline-3-carboxylic acid

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260114 100mg In stock Shanghai Inquiry
Batchno.20250120 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20250426 1g In stock Shanghai Inquiry
Batchno.20250220 250mg In stock Shanghai Inquiry
  • Product code: SSC-013115
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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 112811-57-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

112811-57-1 / 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

PD 135042 | BOB2CYB4VW | 3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-4-oxo-7-(1-piperazinyl)-

Standard CAS: 112811-57-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
112811-57-1
Multi CAS
No
Molecular Formula
C18H20FN3O4
Molecular Weight
361.400000
Exact Mass
361.143784
SMILES
COC1=C2C(=CC(=C1N3CCNCC3)F)C(=O)C(=CN2C4CC4)C(=O)O
InChI
InChI=1S/C18H20FN3O4/c1-26-17-14-11(8-13(19)15(17)21-6-4-20-5-7-21)16(23)12(18(24)25)9-22(14)10-2-3-10/h8-10,20H,2-7H2,1H3,(H,24,25)
InChIKey
XJCSNIFKGXSDGN-UHFFFAOYSA-N
Synonyms
PD 135042 BOB2CYB4VW 3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-4-oxo-7-(1-piperazinyl)- DTXSID70150187 PD-135042

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
95.03
TPSA
83.8

LogP / Solubility

WLOGP
1.59
MLOGP
1.42
XLogP3
-1.1
Consensus LogP
0.64
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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)
-3.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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