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CAS 116735-67-2 3-(2-FLUOROPHENOXY)PROPAN-1-AMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 116735-67-2

3-(2-FLUOROPHENOXY)PROPAN-1-AMINE HYDROCHLORIDE

  • Product code: SSC-016667
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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 116735-67-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

116735-67-2 / 3-(2-fluorophenoxy)propan-1-amine

3-(2-FLUOROPHENOXY)PROPYLAMINE | 3-(2-fluorophenoxy)propan-1-amine | [3-(2-Fluorophenoxy)propyl]amine

Standard CAS: 116735-67-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116735-67-2
Multi CAS
Yes
Molecular Formula
C9H12FNO
Molecular Weight
169.200000
Exact Mass
169.090292
SMILES
C1=CC=C(C(=C1)OCCCN)F
InChI
InChI=1S/C9H12FNO/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5H,3,6-7,11H2
InChIKey
XYQHFXOXCODNSC-UHFFFAOYSA-N
Synonyms
3-(2-FLUOROPHENOXY)PROPYLAMINE 3-(2-fluorophenoxy)propan-1-amine [3-(2-Fluorophenoxy)propyl]amine MFCD06800759 3-(2-Fluorophenoxy)propan-1-amine, HCl

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.57
TPSA
35.25

LogP / Solubility

WLOGP
1.55
MLOGP
1.36
XLogP3
1.6
Consensus LogP
1.5
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-2.65

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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