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CAS 137379-61-4 (4-FLUORO-BENZYL)-ISOPROPYL-AMINE molecular structure lightbox
CAS RN: 137379-61-4

(4-FLUORO-BENZYL)-ISOPROPYL-AMINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250419 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS137379-61-4
  • Purity/Analytical Methods: >99.0%
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137379-61-4 / N-[(4-fluorophenyl)methyl]propan-2-amine

Standard CAS: 137379-61-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
137379-61-4
Multi CAS
No
Molecular Formula
C10H14FN
Molecular Weight
167.220000
Exact Mass
167.111028
SMILES
CC(C)NCC1=CC=C(C=C1)F
InChI
InChI=1S/C10H14FN/c1-8(2)12-7-9-3-5-10(11)6-4-9/h3-6,8,12H,7H2,1-2H3
InChIKey
IDZSJVHMHRLKIU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.38
TPSA
12.03

LogP / Solubility

WLOGP
2.32
MLOGP
2.04
XLogP3
2.4
Consensus LogP
2.25
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
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)
-2.09

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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