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CAS 1094555-68-6 (3-bromo-5-fluorophenyl)methanamine molecular structure lightbox
CAS RN: 1094555-68-6

(3-bromo-5-fluorophenyl)methanamine

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250208 250mg / 1g / 5g / 10g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-010827
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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: ≥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 1094555-68-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1094555-68-6 / (3-bromo-5-fluorophenyl)methanamine

(3-bromo-5-fluorophenyl)methanamine | 3-Bromo-5-fluorobenzylamine | MFCD11619398

Standard CAS: 1094555-68-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1094555-68-6
Multi CAS
No
Molecular Formula
C7H7BrFN
Molecular Weight
204.040000
Exact Mass
202.974590
SMILES
C1=C(C=C(C=C1F)Br)CN
InChI
InChI=1S/C7H7BrFN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H,4,10H2
InChIKey
MMFJAHRSPCTHBT-UHFFFAOYSA-N
Synonyms
(3-bromo-5-fluorophenyl)methanamine 3-Bromo-5-fluorobenzylamine MFCD11619398 (3-bromo-5-fluoro-phenyl)methanamine 1-(3-BROMO-5-FLUOROPHENYL)METHANAMINE

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
41.99
TPSA
26.02

LogP / Solubility

WLOGP
2.05
MLOGP
1.8
XLogP3
1.6
Consensus LogP
1.82
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.51

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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