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CAS 1823808-97-4 benzyl 4-broMo-3-(1-hydroxyethyl)-5,6-dihydropyridine-1(2H)-carboxylate, 97%(HPLC) molecular structure lightbox
CAS RN: 1823808-97-4

benzyl 4-broMo-3-(1-hydroxyethyl)-5,6-dihydropyridine-1(2H)-carboxylate, 97%(HPLC)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260126 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINM927186
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1823808-97-4 / benzyl 4-bromo-5-(1-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

Standard CAS: 1823808-97-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1823808-97-4
Multi CAS
No
Molecular Formula
C15H18BrNO3
Molecular Weight
340.210000
Exact Mass
339.047010
SMILES
CC(C1=C(CCN(C1)C(=O)OCC2=CC=CC=C2)Br)O
InChI
InChI=1S/C15H18BrNO3/c1-11(18)13-9-17(8-7-14(13)16)15(19)20-10-12-5-3-2-4-6-12/h2-6,11,18H,7-10H2,1H3
InChIKey
HDOBQFAKOCNKFV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
80.45
TPSA
49.77

LogP / Solubility

WLOGP
3.06
MLOGP
2.71
XLogP3
1.8
Consensus LogP
2.52
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
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)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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