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CAS 1178036-90-2 N-(2-Fluoro-5-methylbenzyl)-N-methylamine molecular structure lightbox
CAS RN: 1178036-90-2

N-(2-Fluoro-5-methylbenzyl)-N-methylamine

  • Product code: SSC-017636
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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: 5g
  • 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 1178036-90-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1178036-90-2 / 1-(2-fluoro-5-methylphenyl)-N-methylmethanamine

[(2-fluoro-5-methylphenyl)methyl](methyl)amine | N-(2-Fluoro-5-methylbenzyl)-N-methylamine | 1-(2-fluoro-5-methylphenyl)-N-methylmethanamine

Standard CAS: 1178036-90-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1178036-90-2
Multi CAS
No
Molecular Formula
C9H12FN
Molecular Weight
153.200000
Exact Mass
153.095378
SMILES
CC1=CC(=C(C=C1)F)CNC
InChI
InChI=1S/C9H12FN/c1-7-3-4-9(10)8(5-7)6-11-2/h3-5,11H,6H2,1-2H3
InChIKey
KAPVWMXZZHHDSR-UHFFFAOYSA-N
Synonyms
[(2-fluoro-5-methylphenyl)methyl](methyl)amine N-(2-Fluoro-5-methylbenzyl)-N-methylamine 1-(2-fluoro-5-methylphenyl)-N-methylmethanamine MFCD12824253 2-Fluoro-N,5-dimethyl-benzenemethanamine

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.9
TPSA
12.03

LogP / Solubility

WLOGP
1.85
MLOGP
1.63
XLogP3
1.8
Consensus LogP
1.76
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
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)
-2.34

Drug-likeness / Medicinal Chemistry

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

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