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CAS 163680-77-1 Pazufloxacin Mesylate molecular structure lightbox
CAS RN: 163680-77-1

Pazufloxacin Mesylate

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5 package records5 with current stock3 grade groups
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Batchno.20251012 1ml In stock Inquiry
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  • Product code: ICTP1962
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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163680-77-1 / (2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;methanesulfonic acid

Standard CAS: 163680-77-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
163680-77-1
Multi CAS
No
Molecular Formula
C17H19FN2O7S
Molecular Weight
414.400000
Exact Mass
414.089700
SMILES
C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2C4(CC4)N)F)C(=O)O.CS(=O)(=O)O
InChI
InChI=1S/C16H15FN2O4.CH4O3S/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22;1-5(2,3)4/h4-5,7H,2-3,6,18H2,1H3,(H,21,22);1H3,(H,2,3,4)/t7-;/m0./s1
InChIKey
UDHGFPATQWQARM-FJXQXJEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
10
Fraction Csp3
0.41
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
3
Molar refractivity
97.9
TPSA
148.92

LogP / Solubility

WLOGP
1.24
MLOGP
1.12
XLogP3
1.24
Consensus LogP
1.2
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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