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CAS 71687-81-5 N-benzyl-2-bromoaniline molecular structure lightbox
CAS RN: 71687-81-5

N-benzyl-2-bromoaniline

  • Product code: SSC-181264
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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 71687-81-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

71687-81-5 / N-benzyl-2-bromoaniline

Standard CAS: 71687-81-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
71687-81-5
Multi CAS
No
Molecular Formula
BC13H12Rn
Molecular Weight
262.140000
Exact Mass
261.015310
InChI
InChI=1S/C13H12BrN/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9,15H,10H2
InChIKey
KUSIVIJKFBJPBH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
67.91
TPSA
12.03

LogP / Solubility

WLOGP
4.06
MLOGP
3.58
XLogP3
4.1
Consensus LogP
3.91
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.09
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.44

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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