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CAS 1416438-76-0 tert-Butyl 7-(3-hydroxypropyl)-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxylate molecular structure lightbox
CAS RN: 1416438-76-0

tert-Butyl 7-(3-hydroxypropyl)-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxylate

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Batchno.20251026 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1416438-76-0
  • Purity/Analytical Methods: >99.0%
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1416438-76-0 / tert-butyl 7-(3-hydroxypropyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

Standard CAS: 1416438-76-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1416438-76-0
Multi CAS
No
Molecular Formula
C16H24N2O3
Molecular Weight
292.370000
Exact Mass
292.178693
SMILES
CC(C)(C)OC(=O)N1CCCC2=C1N=C(C=C2)CCCO
InChI
InChI=1S/C16H24N2O3/c1-16(2,3)21-15(20)18-10-4-6-12-8-9-13(7-5-11-19)17-14(12)18/h8-9,19H,4-7,10-11H2,1-3H3
InChIKey
OPFLIWGZKMCCHZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
81.54
TPSA
62.66

LogP / Solubility

WLOGP
2.69
MLOGP
2.38
XLogP3
2.3
Consensus LogP
2.46
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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