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CAS 1006336-95-3 4-fluoro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]aniline molecular structure lightbox
CAS RN: 1006336-95-3

4-fluoro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]aniline

  • Product code: SSC-001250
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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 1006336-95-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1006336-95-3 / 4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]aniline

4-fluoro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]aniline | 4-Fluoro-N-((1-methyl-1H-pyrazol-4-yl)methyl)aniline | 4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]aniline

Standard CAS: 1006336-95-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1006336-95-3
Multi CAS
No
Molecular Formula
C11H12FN3
Molecular Weight
205.230000
Exact Mass
205.101526
SMILES
CN1C=C(C=N1)CNC2=CC=C(C=C2)F
InChI
InChI=1S/C11H12FN3/c1-15-8-9(7-14-15)6-13-11-4-2-10(12)3-5-11/h2-5,7-8,13H,6H2,1H3
InChIKey
QZRGNKJGNZIGRI-UHFFFAOYSA-N
Synonyms
4-fluoro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]aniline 4-Fluoro-N-((1-methyl-1H-pyrazol-4-yl)methyl)aniline 4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]aniline N-(4-FLUOROPHENYL)-N-[(1-METHYL-1H-PYRAZOL-4-YL)METHYL]AMINE MFCD04968280

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.93
TPSA
29.85

LogP / Solubility

WLOGP
2.17
MLOGP
1.91
XLogP3
1.8
Consensus LogP
1.96
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
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)
-2.43

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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