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CAS 1228102-89-3 2-Bromo-N-{3-[(4-methoxyphenyl)methoxy]phenyl}thieno[3,2-b]pyridin-7-amine molecular structure lightbox
CAS RN: 1228102-89-3

2-Bromo-N-{3-[(4-methoxyphenyl)methoxy]phenyl}thieno[3,2-b]pyridin-7-amine

  • Product code: SSC-026324
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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 1228102-89-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1228102-89-3 / 2-bromo-N-[3-[(4-methoxyphenyl)methoxy]phenyl]thieno[3,2-b]pyridin-7-amine

Standard CAS: 1228102-89-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1228102-89-3
Multi CAS
No
Molecular Formula
C21H17BrN2O2S
Molecular Weight
441.300000
Exact Mass
440.019410
SMILES
COC1=CC=C(C=C1)COC2=CC=CC(=C2)NC3=C4C(=NC=C3)C=C(S4)Br
InChI
InChI=1S/C21H17BrN2O2S/c1-25-16-7-5-14(6-8-16)13-26-17-4-2-3-15(11-17)24-18-9-10-23-19-12-20(22)27-21(18)19/h2-12H,13H2,1H3,(H,23,24)
InChIKey
XKVMMXOPGCYSIB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
21
Fraction Csp3
0.1
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
114.37
TPSA
43.38

LogP / Solubility

WLOGP
6.39
MLOGP
5.65
XLogP3
6
Consensus LogP
6.01
Log S (ESOL)
-6.78
Class (ESOL)
Insoluble
Log S (Ali)
-7.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.55
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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