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CAS 2250-53-5 BAY h 1127 molecular structure lightbox
CAS RN: 2250-53-5

BAY h 1127

  • Product code: SSC-110014
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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

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2250-53-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

2250-53-5 / 5-(trifluoromethyl)-1H-indazol-3-amine

Standard CAS: 2250-53-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2250-53-5
Multi CAS
No
Molecular Formula
C8H6F3N3
Molecular Weight
201.150000
Exact Mass
201.051382
SMILES
C1=CC2=C(C=C1C(F)(F)F)C(=NN2)N
InChI
InChI=1S/C8H6F3N3/c9-8(10,11)4-1-2-6-5(3-4)7(12)14-13-6/h1-3H,(H3,12,13,14)
InChIKey
ZXZTZRVCWTWKCH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.51
TPSA
54.7

LogP / Solubility

WLOGP
2.16
MLOGP
1.9
XLogP3
2.1
Consensus LogP
2.05
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately 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)
-2.41

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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