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CAS 1159817-81-8 2-Bromo-5-(tetrahydropyran-4-yl)pyridine molecular structure lightbox
CAS RN: 1159817-81-8

2-Bromo-5-(tetrahydropyran-4-yl)pyridine

  • Product code: SSC-015887
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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: 0.25g
  • 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 1159817-81-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1159817-81-8 / 2-bromo-5-(oxan-4-yl)pyridine

2-BROMO-5-(TETRAHYDROPYRAN-4-YL)PYRIDINE | 2-bromo-5-(oxan-4-yl)pyridine | SCHEMBL31469673

Standard CAS: 1159817-81-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1159817-81-8
Multi CAS
No
Molecular Formula
C10H12BrNO
Molecular Weight
242.110000
Exact Mass
241.010230
SMILES
C1COCCC1C2=CN=C(C=C2)Br
InChI
InChI=1S/C10H12BrNO/c11-10-2-1-9(7-12-10)8-3-5-13-6-4-8/h1-2,7-8H,3-6H2
InChIKey
OFIZSNYPAGPZMW-UHFFFAOYSA-N
Synonyms
2-BROMO-5-(TETRAHYDROPYRAN-4-YL)PYRIDINE 2-bromo-5-(oxan-4-yl)pyridine SCHEMBL31469673 MFCD12033507 AKOS015944028

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
54.73
TPSA
22.12

LogP / Solubility

WLOGP
2.74
MLOGP
2.41
XLogP3
2.3
Consensus LogP
2.48
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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