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CAS 113578-26-0 M-NISOLDIPINE molecular structure lightbox
CAS RN: 113578-26-0

M-NISOLDIPINE

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Batchno.20260519 1mg / 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS113578-26-0
  • Purity/Analytical Methods: >99.0%
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113578-26-0 / 3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-methyl 5-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate | RefChem:503319 | 963-978-6

Standard CAS: 113578-26-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113578-26-0
Multi CAS
No
Molecular Formula
C20H24N2O6
Molecular Weight
388.400000
Exact Mass
388.163436
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-7-6-8-15(9-14)22(25)26/h6-9,11,18,21H,10H2,1-5H3
InChIKey
MRSJBSHLMOBYSH-UHFFFAOYSA-N
Synonyms
3-methyl 5-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate RefChem:503319 963-978-6 m-Nisoldipine m-Nisolpidine

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
102.19
TPSA
107.77

LogP / Solubility

WLOGP
3.2
MLOGP
2.84
XLogP3
3.8
Consensus LogP
3.28
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.56
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
Yes
Log Kp (skin permeation)
-2.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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