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CAS 1086381-30-7 4-broMo-2-tert-butylpyridine molecular structure lightbox
CAS RN: 1086381-30-7

4-broMo-2-tert-butylpyridine

  • Product code: SSC-009883
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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: ＞97%
  • 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 1086381-30-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1086381-30-7 / 4-bromo-2-tert-butylpyridine

4-BROMO-2-TERT-BUTYLPYRIDINE | 4-Bromo-2-(tert-butyl)pyridine | MFCD11223211

Standard CAS: 1086381-30-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1086381-30-7
Multi CAS
No
Molecular Formula
C9H12BrN
Molecular Weight
214.100000
Exact Mass
213.015310
SMILES
CC(C)(C)C1=NC=CC(=C1)Br
InChI
InChI=1S/C9H12BrN/c1-9(2,3)8-6-7(10)4-5-11-8/h4-6H,1-3H3
InChIKey
TYDNNSUVMFKJJQ-UHFFFAOYSA-N
Synonyms
4-BROMO-2-TERT-BUTYLPYRIDINE 4-Bromo-2-(tert-butyl)pyridine MFCD11223211 4-bromo-2-tert-butyl-pyridine SCHEMBL571943

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
50.64
TPSA
12.89

LogP / Solubility

WLOGP
3.14
MLOGP
2.77
XLogP3
3.3
Consensus LogP
3.07
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly 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)
-1.8

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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