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CAS 1034137-22-8 1,3-Bis[2,6-bis(1-methylethyl)phenyl]-4,5-dihydro-1H-imidazolium bromide molecular structure lightbox
CAS RN: 1034137-22-8

1,3-Bis[2,6-bis(1-methylethyl)phenyl]-4,5-dihydro-1H-imidazolium bromide

  • Product code: SSC-004936
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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 1034137-22-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1034137-22-8 / 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium bromide

1,3-Bis(2,6-diisopropylphenyl)-4,5-dihydro-1H-imidazol-3-ium bromide | SY375729 | H84209

Standard CAS: 1034137-22-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1034137-22-8
Multi CAS
Yes
Molecular Formula
C27H39BrN2
Molecular Weight
471.500000
Exact Mass
470.229660
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)N2CC[N+](=C2)C3=C(C=CC=C3C(C)C)C(C)C.[Br-]
InChI
InChI=1S/C27H39N2.BrH/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;/h9-14,17-21H,15-16H2,1-8H3;1H/q+1;/p-1
InChIKey
HTDOQBMHBHAERF-UHFFFAOYSA-M
Synonyms
1,3-Bis(2,6-diisopropylphenyl)-4,5-dihydro-1H-imidazol-3-ium bromide SY375729 H84209

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
127.44
TPSA
6.25

LogP / Solubility

WLOGP
4.38
MLOGP
3.88
XLogP3
4.38
Consensus LogP
4.21
Log S (ESOL)
-5.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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