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CAS 80194-18-9 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid molecular structure lightbox
CAS RN: 80194-18-9

3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250612 250mg / 1g / 5g Confirm by inquiry Shandong Inquiry
  • Product code: starshine_CAS80194-18-9
  • Purity/Analytical Methods: >99.0%
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80194-18-9 / benzhydryl (6R,7S)-7-[[(5R)-6-benzhydryloxy-6-oxo-5-(2,2,2-trichloroethoxycarbonylamino)hexanoyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Standard CAS: 80194-18-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80194-18-9
Multi CAS
Yes
Molecular Formula
C46H44CL3N7O9S2
Molecular Weight
1009.400000
Exact Mass
1007.170751
InChI
InChI=1S/C46H44Cl3N7O9S2/c1-55-43(52-53-54-55)67-27-33-26-66-42-46(62-2,41(60)56(42)36(33)40(59)65-38(31-20-11-5-12-21-31)32-22-13-6-14-23-32)51-35(57)25-15-24-34(50-44(61)63-28-45(47,48)49)39(58)64-37(29-16-7-3-8-17-29)30-18-9-4-10-19-30/h3-14,16-23,34,37-38,42H,15,24-28H2,1-2H3,(H,50,61)(H,51,57)/t34-,42-,46+/m1/s1
InChIKey
HVMAMLKXHLTBTG-JQPMMUFKSA-N

Computed Properties

Structural Parameters

Heavy atom count
67
Aromatic heavy atom count
29
Fraction Csp3
0.3
Rotatable bonds
19
H-bond acceptors
15
H-bond donors
2
Molar refractivity
251.57
TPSA
193.17

LogP / Solubility

WLOGP
7.23
MLOGP
6.46
XLogP3
7.8
Consensus LogP
7.16
Log S (ESOL)
-9.72
Class (ESOL)
Insoluble
Log S (Ali)
-13.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.5
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.74

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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