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

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CAS RN: 112811-57-1

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

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4 package records3 with current stock1 grade group

Grade In stock only

Batch No.	Package	Availability	Warehouse	Lead Time	Inquiry
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

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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

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

Aromatic heavy atom count

Fraction Csp3

0.44

Rotatable bonds

H-bond acceptors

H-bond donors

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

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

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

Synthetic Accessibility

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