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CAS 1195901-44-0 [3-(4-FLUOROPHENYL)PHENYL]METHYLAMINEHCL molecular structure lightbox
CAS RN: 1195901-44-0

[3-(4-FLUOROPHENYL)PHENYL]METHYLAMINEHCL

  • Product code: SSC-020125
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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: ≥98%
  • 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 1195901-44-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Beijing Inquiry

1195901-44-0 / [3-(4-fluorophenyl)phenyl]methanamine;hydrochloride

[3-(4-FLUOROPHENYL)PHENYL]METHYLAMINEHCL | MFCD02089423 | [3-(4-Fluorophenyl)phenyl]methylamine, HCl

Standard CAS: 1195901-44-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1195901-44-0
Multi CAS
Yes
Molecular Formula
C13H13ClFN
Molecular Weight
237.700000
Exact Mass
237.072055
SMILES
C1=CC(=CC(=C1)C2=CC=C(C=C2)F)CN.Cl
InChI
InChI=1S/C13H12FN.ClH/c14-13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15;/h1-8H,9,15H2;1H
InChIKey
ZYGOVJWOSPPYEB-UHFFFAOYSA-N
Synonyms
[3-(4-FLUOROPHENYL)PHENYL]METHYLAMINEHCL MFCD02089423 [3-(4-Fluorophenyl)phenyl]methylamine, HCl 4'-Fluoro-3-biphenylmethylamine hydrochloride 1-(4'-FLUOROBIPHENYL-3-YL)METHYLAMINE HYDROCHLORIDE

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
66.98
TPSA
26.02

LogP / Solubility

WLOGP
3.37
MLOGP
2.97
XLogP3
3.37
Consensus LogP
3.24
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly 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)
-1.78

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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