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CAS 1248980-89-3 N-[(4-Bromo-3-fluorophenyl)methyl]cyclopropanamine molecular structure lightbox
CAS RN: 1248980-89-3

N-[(4-Bromo-3-fluorophenyl)methyl]cyclopropanamine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250814 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1248980-89-3
  • Purity/Analytical Methods: >99.0%
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1248980-89-3 / N-[(4-bromo-3-fluorophenyl)methyl]cyclopropanamine

Standard CAS: 1248980-89-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1248980-89-3
Multi CAS
No
Molecular Formula
C10H11BrFN
Molecular Weight
244.100000
Exact Mass
243.005890
SMILES
C1CC1NCC2=CC(=C(C=C2)Br)F
InChI
InChI=1S/C10H11BrFN/c11-9-4-1-7(5-10(9)12)6-13-8-2-3-8/h1,4-5,8,13H,2-3,6H2
InChIKey
SKSSPPSSUUKHQI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.96
TPSA
12.03

LogP / Solubility

WLOGP
2.84
MLOGP
2.5
XLogP3
2.6
Consensus LogP
2.65
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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)
-2.19

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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