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CAS 335030-38-1 TERT-BUTYL 6-BROMO-3,4-DIHYDRO-1,8-NAPHTHYRIDINE-1(2H)-CARBOXYLATE molecular structure lightbox
CAS RN: 335030-38-1

TERT-BUTYL 6-BROMO-3,4-DIHYDRO-1,8-NAPHTHYRIDINE-1(2H)-CARBOXYLATE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260221 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS335030-38-1
  • Purity/Analytical Methods: >99.0%
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335030-38-1 / tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

Standard CAS: 335030-38-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
335030-38-1
Multi CAS
No
Molecular Formula
BC13H17O2Rn2
Molecular Weight
313.190000
Exact Mass
312.047340
InChI
InChI=1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-6-4-5-9-7-10(14)8-15-11(9)16/h7-8H,4-6H2,1-3H3
InChIKey
MAQRNFMOCRQXAB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
73.84
TPSA
42.43

LogP / Solubility

WLOGP
3.53
MLOGP
3.12
XLogP3
3
Consensus LogP
3.22
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12

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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