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CAS 1057652-51-3 5,6,7,8-Tetrahydro-1,6-naphthyridine-2-carboxylic acid hydrochloride molecular structure lightbox
CAS RN: 1057652-51-3

5,6,7,8-Tetrahydro-1,6-naphthyridine-2-carboxylic acid hydrochloride

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260522 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1057652-51-3
  • Purity/Analytical Methods: >99.0%
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1057652-51-3 / 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylic acid;hydrochloride

5,6,7,8-Tetrahydro-1,6-naphthyridine-2-carboxylic acid hydrochloride | 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylic acid;hydrochloride | SCHEMBL26914892

Standard CAS: 1057652-51-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1057652-51-3
Multi CAS
Yes
Molecular Formula
C9H11ClN2O2
Molecular Weight
214.650000
Exact Mass
214.050905
SMILES
C1CNCC2=C1N=C(C=C2)C(=O)O.Cl
InChI
InChI=1S/C9H10N2O2.ClH/c12-9(13)8-2-1-6-5-10-4-3-7(6)11-8;/h1-2,10H,3-5H2,(H,12,13);1H
InChIKey
DJSJSODKAYFLQU-UHFFFAOYSA-N
Synonyms
5,6,7,8-Tetrahydro-1,6-naphthyridine-2-carboxylic acid hydrochloride 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylic acid;hydrochloride SCHEMBL26914892 SCHEMBL29781211 DTXSID90856432

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
53.86
TPSA
62.22

LogP / Solubility

WLOGP
0.85
MLOGP
0.75
XLogP3
0.85
Consensus LogP
0.82
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
Class (SILICOS-IT)
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)
-3.43

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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