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CAS 115091-29-7 4,4′,4”-TRI-TERT-BUTYL-2,2′:6′,2”-TERPYRIDINE molecular structure lightbox
CAS RN: 115091-29-7

4,4′,4”-TRI-TERT-BUTYL-2,2′:6′,2”-TERPYRIDINE

  • Product code: SSC-014819
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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: 0.1g, 0.25g, 1g, 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 115091-29-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Shenzhen Inquiry
0.25g >95% 0 Out of Stock Shenzhen Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry
5g >95% 0 Out of Stock Shanghai Inquiry

115091-29-7 / 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine

DTXSID40401057 | 1~4~,2~4~,3~4~-Tri-tert-butyl-1~2~,2~2~:2~6~,3~2~-terpyridine | RefChem:241010

Standard CAS: 115091-29-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115091-29-7
Multi CAS
No
Molecular Formula
C27H35N3
Molecular Weight
401.600000
Exact Mass
401.283098
SMILES
CC(C)(C)C1=CC(=NC=C1)C2=CC(=CC(=N2)C3=NC=CC(=C3)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C27H35N3/c1-25(2,3)18-10-12-28-21(14-18)23-16-20(27(7,8)9)17-24(30-23)22-15-19(11-13-29-22)26(4,5)6/h10-17H,1-9H3
InChIKey
QMABMHJGSFUTPF-UHFFFAOYSA-N
Synonyms
DTXSID40401057 1~4~,2~4~,3~4~-Tri-tert-butyl-1~2~,2~2~:2~6~,3~2~-terpyridine RefChem:241010 DTXCID90351912 4,4',4''-Tri-tert-butyl-2,2':6',2''-terpyridine

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
126.8
TPSA
38.67

LogP / Solubility

WLOGP
7.1
MLOGP
6.27
XLogP3
7.1
Consensus LogP
6.82
Log S (ESOL)
-7.11
Class (ESOL)
Insoluble
Log S (Ali)
-7.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.13

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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