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CAS 76093-34-0 (S)-(+)-1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid Monomethyl Ester molecular structure lightbox
CAS RN: 76093-34-0

(S)-(+)-1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid Monomethyl Ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250324 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS76093-34-0
  • Purity/Analytical Methods: >99.0%
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76093-34-0 / 5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

Standard CAS: 76093-34-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
76093-34-0
Multi CAS
Yes
Molecular Formula
C16H16N2O6
Molecular Weight
332.310000
Exact Mass
332.100836
InChI
InChI=1S/C16H16N2O6/c1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-5-4-6-11(7-10)18(22)23/h4-7,14,17H,1-3H3,(H,19,20)/t14-/m0/s1
InChIKey
JPXPPUOCSLMCHK-AWEZNQCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
84.02
TPSA
118.77

LogP / Solubility

WLOGP
2.09
MLOGP
1.85
XLogP3
2.2
Consensus LogP
2.05
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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