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CAS 2169906-55-0 7-BROMO-8-METHYL-2,3-DIHYDRO-1H-PYRIDO[2,3-B][1,4]OXAZINE molecular structure lightbox
CAS RN: 2169906-55-0

7-BROMO-8-METHYL-2,3-DIHYDRO-1H-PYRIDO[2,3-B][1,4]OXAZINE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250113 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2169906-55-0
  • Purity/Analytical Methods: >99.0%
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2169906-55-0 / 7-bromo-8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine

Standard CAS: 2169906-55-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2169906-55-0
Multi CAS
No
Molecular Formula
C8H9BrN2O
Molecular Weight
229.070000
Exact Mass
227.989830
SMILES
CC1=C2C(=NC=C1Br)OCCN2
InChI
InChI=1S/C8H9BrN2O/c1-5-6(9)4-11-8-7(5)10-2-3-12-8/h4,10H,2-3H2,1H3
InChIKey
ZHHLHPRVXSRETL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.38
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.66
TPSA
34.15

LogP / Solubility

WLOGP
1.96
MLOGP
1.73
XLogP3
2
Consensus LogP
1.9
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately 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)
-2.73

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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