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CAS 101987-89-7 8-Chloro-1-cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid molecular structure lightbox
CAS RN: 101987-89-7

8-Chloro-1-cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251021 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS101987-89-7
  • Purity/Analytical Methods: >99.0%
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101987-89-7 / 8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid

8-Chloro-1-cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid | 8-chloro-1-cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-3-Quinolinecarboxylic acid | 8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid

Standard CAS: 101987-89-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101987-89-7
Multi CAS
No
Molecular Formula
C13H8ClF2NO3
Molecular Weight
299.650000
Exact Mass
299.016077
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)Cl)F)F)C(=O)O
InChI
InChI=1S/C13H8ClF2NO3/c14-9-10(16)8(15)3-6-11(9)17(5-1-2-5)4-7(12(6)18)13(19)20/h3-5H,1-2H2,(H,19,20)
InChIKey
ZHFGWIOLVRSZNQ-UHFFFAOYSA-N
Synonyms
8-Chloro-1-cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid 8-chloro-1-cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-3-Quinolinecarboxylic acid 8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid MFCD08706388 C13H8ClF2NO3

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.36
TPSA
59.3

LogP / Solubility

WLOGP
2.97
MLOGP
2.62
XLogP3
3.4
Consensus LogP
3
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44

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
1.5

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