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CAS 1289102-99-3 6-Amino-4-trifluoromethyl-pyridine-3-carbaldehyde molecular structure lightbox
CAS RN: 1289102-99-3

6-Amino-4-trifluoromethyl-pyridine-3-carbaldehyde

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251218 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1289102-99-3
  • Purity/Analytical Methods: >99.0%
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1289102-99-3 / 6-amino-4-(trifluoromethyl)pyridine-3-carbaldehyde

Standard CAS: 1289102-99-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1289102-99-3
Multi CAS
No
Molecular Formula
C7H5F3N2O
Molecular Weight
190.120000
Exact Mass
190.035397
SMILES
C1=C(C(=CN=C1N)C=O)C(F)(F)F
InChI
InChI=1S/C7H5F3N2O/c8-7(9,10)5-1-6(11)12-2-4(5)3-13/h1-3H,(H2,11,12)
InChIKey
CRCWQWXTXUYZRI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.04
TPSA
55.98

LogP / Solubility

WLOGP
1.5
MLOGP
1.31
XLogP3
0.9
Consensus LogP
1.24
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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