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CAS 512809-90-4 1-[(2-Chloro-6-fluoro-phenyl)methyl]pyrazol-3-amine molecular structure lightbox
CAS RN: 512809-90-4

1-[(2-Chloro-6-fluoro-phenyl)methyl]pyrazol-3-amine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260311 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS512809-90-4
  • Purity/Analytical Methods: >99.0%
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512809-90-4 / 1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-amine

Standard CAS: 512809-90-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
512809-90-4
Multi CAS
No
Molecular Formula
C10H9CLFN3
Molecular Weight
225.650000
Exact Mass
225.046903
InChI
InChI=1S/C10H9ClFN3/c11-8-2-1-3-9(12)7(8)6-15-5-4-10(13)14-15/h1-5H,6H2,(H2,13,14)
InChIKey
ADERVFSKRRBTBO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.15
TPSA
43.84

LogP / Solubility

WLOGP
2.31
MLOGP
2.03
XLogP3
2.2
Consensus LogP
2.18
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly 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)
-2.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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