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CAS 1211583-95-7 2-Methyl-3-nitro-6-trifluoromethyl-pyridine molecular structure lightbox
CAS RN: 1211583-95-7

2-Methyl-3-nitro-6-trifluoromethyl-pyridine

  • Product code: SSC-022822
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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 1211583-95-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1211583-95-7 / 2-methyl-3-nitro-6-(trifluoromethyl)pyridine

2-methyl-3-nitro-6-(trifluoromethyl)pyridine | 2-METHYL-3-NITRO-6-TRIFLUOROMETHYL-PYRIDINE | MFCD18258820

Standard CAS: 1211583-95-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1211583-95-7
Multi CAS
No
Molecular Formula
C7H5F3N2O2
Molecular Weight
206.120000
Exact Mass
206.030312
SMILES
CC1=C(C=CC(=N1)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C7H5F3N2O2/c1-4-5(12(13)14)2-3-6(11-4)7(8,9)10/h2-3H,1H3
InChIKey
XVZCBCSMUPWTMU-UHFFFAOYSA-N
Synonyms
2-methyl-3-nitro-6-(trifluoromethyl)pyridine 2-METHYL-3-NITRO-6-TRIFLUOROMETHYL-PYRIDINE MFCD18258820 SB31772 SY346201

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
40.63
TPSA
56.03

LogP / Solubility

WLOGP
2.32
MLOGP
2.04
XLogP3
2
Consensus LogP
2.12
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly 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)
-2.33

Drug-likeness / Medicinal Chemistry

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

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