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CAS 199522-66-2 N1-(5-Bromopyrid-2-yl)ethane-1,2-diamine molecular structure lightbox
CAS RN: 199522-66-2

N1-(5-Bromopyrid-2-yl)ethane-1,2-diamine

  • Product code: SSC-093926
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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 199522-66-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

199522-66-2 / N'-(5-bromo-2-pyridinyl)ethane-1,2-diamine

Standard CAS: 199522-66-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
199522-66-2
Multi CAS
No
Molecular Formula
C7H10BrN3
Molecular Weight
216.080000
Exact Mass
215.005810
SMILES
C1=CC(=NC=C1Br)NCCN
InChI
InChI=1S/C7H10BrN3/c8-6-1-2-7(11-5-6)10-4-3-9/h1-2,5H,3-4,9H2,(H,10,11)
InChIKey
CCZMVWFMHDTXQE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
49.48
TPSA
50.94

LogP / Solubility

WLOGP
1.21
MLOGP
1.07
XLogP3
0.9
Consensus LogP
1.06
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
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)
-3.18

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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