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CAS 114086-15-6 (1S,4S)-2-METHYL-2,5-DIAZABICYCLO(2.2.1)HEPTANE 2HBR molecular structure lightbox
CAS RN: 114086-15-6

(1S,4S)-2-METHYL-2,5-DIAZABICYCLO(2.2.1)HEPTANE 2HBR

  • Product code: SSC-013974
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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 114086-15-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

114086-15-6 / 2-methyl-2,5-diazabicyclo[2.2.1]heptane;dihydrobromide

2-Methyl-2,5-diazabicyclo[2.2.1]heptane hydrobromide

Standard CAS: 114086-15-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114086-15-6
Multi CAS
Yes
Molecular Formula
C6H14Br2N2
Molecular Weight
274.000000
Exact Mass
273.950320
SMILES
CN1CC2CC1CN2.Br.Br
InChI
InChI=1S/C6H12N2.2BrH/c1-8-4-5-2-6(8)3-7-5;;/h5-7H,2-4H2,1H3;2*1H
InChIKey
WLUAJCSMROZCDP-UHFFFAOYSA-N
Synonyms
2-Methyl-2,5-diazabicyclo[2.2.1]heptane hydrobromide

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.47
TPSA
15.27

LogP / Solubility

WLOGP
0.82
MLOGP
0.73
XLogP3
0.82
Consensus LogP
0.79
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.12
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)
-3.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

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